acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate

C133H145BBr5Cl2N23O14 — CID 157292838

About acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate

acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate (PubChem CID 157292838) has the molecular formula C133H145BBr5Cl2N23O14 and a molecular weight of 2772.01 g/mol. Its IUPAC name is acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate.

Molecular Properties

• Compound Name: acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate
• PubChem CID: 157292838
• Molecular Formula: C133H145BBr5Cl2N23O14
• Molecular Weight: 2772.01 g/mol
• Exact Mass: 2764.68
• IUPAC Name: acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate
• SMILES: C.C.CC(=O)O.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1.CC(C)(C#N)c1ccc(N)cc1.CC(C)(C#N)c1ccc(Nc2c(N)cnc3ccc(Br)cc23)cc1.CC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.CC(C)(C)OC(=O)NCc1ccc2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1.CCN(CC)CC.COC(=O)Cl.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(Br)ccc3ncc21.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.[2H]CC
• InChI: InChI=1S/C21H29BN2O4.C21H17BrN4O.C20H15BrN4O.C19H15BrN4O2.C19H17BrN4.C10H12N2.C9H4BrClN2O2.C6H15N.C2H3ClO2.C2H4O2.C2H6.2CH4/c1-19(2,3)26-18(25)24-12-14-8-9-17-15(10-14)11-16(13-23-17)22-27-20(4,5)21(6,7)28-22;1-21(2,12-23)13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-17(16)24-11-18(19)25(3)20(26)27;1-20(2,11-22)12-3-6-14(7-4-12)25-18-15-9-13(21)5-8-16(15)23-10-17(18)24-19(25)26;1-19(2,11-21)12-3-6-14(7-4-12)23-18-15-9-13(20)5-8-16(15)22-10-17(18)24(25)26;1-19(2,11-21)12-3-6-14(7-4-12)24-18-15-9-13(20)5-8-17(15)23-10-16(18)22;1-10(2,7-11)8-3-5-9(12)6-4-8;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-4-7(5-2)6-3;1-5-2(3)4;1-2(3)4;1-2;;/h8-11,13H,12H2,1-7H3,(H,24,25);4-11H,1-3H3;3-10H,1-2H3,(H,24,26);3-10H,1-2H3,(H,22,23);3-10H,22H2,1-2H3,(H,23,24);3-6H,12H2,1-2H3;1-4H;4-6H2,1-3H3;1H3;1H3,(H,3,4);1-2H3;2*1H4/i;;;;;;;;;;1D
• InChIKey: JYTDWAKVYOIMHS-BUOJPMGNSA-N
• XLogP: 33.36
• TPSA: 547.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2772.01
LogP ≤ 5	33.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate?

The IUPAC name of acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate (CID 157292838) is acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate.

What is the SMILES notation for acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate?

The canonical SMILES for acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate is C.C.CC(=O)O.CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1.CC(C)(C#N)c1ccc(N)cc1.CC(C)(C#N)c1ccc(Nc2c(N)cnc3ccc(Br)cc23)cc1.CC(C)(C#N)c1ccc(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.CC(C)(C)OC(=O)NCc1ccc2ncc(B3OC(C)(C)C(C)(C)O3)cc2c1.CCN(CC)CC.COC(=O)Cl.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(Br)ccc3ncc21.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.[2H]CC.

What is the InChIKey of acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate?

The InChIKey is JYTDWAKVYOIMHS-BUOJPMGNSA-N. The full InChI is InChI=1S/C21H29BN2O4.C21H17BrN4O.C20H15BrN4O.C19H15BrN4O2.C19H17BrN4.C10H12N2.C9H4BrClN2O2.C6H15N.C2H3ClO2.C2H4O2.C2H6.2CH4/c1-19(2,3)26-18(25)24-12-14-8-9-17-15(10-14)11-16(13-23-17)22-27-20(4,5)21(6,7)28-22;1-21(2,12-23)13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-17(16)24-11-18(19)25(3)20(26)27;1-20(2,11-22)12-3-6-14(7-4-12)25-18-15-9-13(21)5-8-16(15)23-10-17(18)24-19(25)26;1-19(2,11-21)12-3-6-14(7-4-12)23-18-15-9-13(20)5-8-16(15)22-10-17(18)24(25)26;1-19(2,11-21)12-3-6-14(7-4-12)24-18-15-9-13(20)5-8-17(15)23-10-16(18)22;1-10(2,7-11)8-3-5-9(12)6-4-8;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-4-7(5-2)6-3;1-5-2(3)4;1-2(3)4;1-2;;/h8-11,13H,12H2,1-7H3,(H,24,25);4-11H,1-3H3;3-10H,1-2H3,(H,24,26);3-10H,1-2H3,(H,22,23);3-10H,22H2,1-2H3,(H,23,24);3-6H,12H2,1-2H3;1-4H;4-6H2,1-3H3;1H3;1H3,(H,3,4);1-2H3;2*1H4/i;;;;;;;;;;1D;;.

What are the key properties of acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate?

acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate has a molecular weight of 2772.01 g/mol, XLogP of 33.36, 19 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[4-[(3-amino-6-bromoquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-(4-aminophenyl)-2-methylpropanenitrile;6-bromo-4-chloro-3-nitroquinoline;2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]phenyl]-2-methylpropanenitrile;2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-6-yl]methyl]carbamate;deuterioethane;N,N-diethylethanamine;methane;methyl carbonochloridate is sourced from PubChem (CID 157292838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).