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-[(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;N,N-diethylethanamine;methyl carbonochloridate

C87H85Br4Cl2N17O9 — CID 167557476

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-[(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;N,N-diethylethanamine;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-[(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;N,N-diethylethanamine;methyl carbonochloridate (PubChem CID 167557476) has the molecular formula C87H85Br4Cl2N17O9 and a molecular weight of 1903.27 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-[(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;N,N-diethylethanamine;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-[(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;N,N-diethylethanamine;methyl carbonochloridate
• PubChem CID: 167557476
• Molecular Formula: C87H85Br4Cl2N17O9
• Molecular Weight: 1903.27 g/mol
• Exact Mass: 1897.28
• 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-[(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;N,N-diethylethanamine;methyl carbonochloridate
• SMILES: 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.CCN(CC)CC.COC(=O)Cl.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl
• InChI: InChI=1S/C20H15BrN4O.C19H15BrN4O2.C19H17BrN4.C10H12N2.C9H4BrClN2O2.C6H15N.C2H3ClO2.C2H4O2/c1-20(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/h3-10H,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)
• InChIKey: GAYBQXQJQQVDKF-UHFFFAOYSA-N
• XLogP: 23.06
• TPSA: 413.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1903.27
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(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;N,N-diethylethanamine;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-[(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;N,N-diethylethanamine;methyl carbonochloridate (CID 167557476) 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-[(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;N,N-diethylethanamine;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-[(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;N,N-diethylethanamine;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-[(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;N,N-diethylethanamine;methyl carbonochloridate is 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.CCN(CC)CC.COC(=O)Cl.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl.

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-[(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;N,N-diethylethanamine;methyl carbonochloridate?

The InChIKey is GAYBQXQJQQVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O.C19H15BrN4O2.C19H17BrN4.C10H12N2.C9H4BrClN2O2.C6H15N.C2H3ClO2.C2H4O2/c1-20(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/h3-10H,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).

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-[(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;N,N-diethylethanamine;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-[(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;N,N-diethylethanamine;methyl carbonochloridate has a molecular weight of 1903.27 g/mol, XLogP of 23.06, 14 rotatable bonds, 6 hydrogen bond donors, and 22 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-[(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;N,N-diethylethanamine;methyl carbonochloridate is sourced from PubChem (CID 167557476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).