2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid

C18H13ClN2O5 — CID 12802770

IUPAC2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)n(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H13ClN2O5/c19-13-3-1-11(2-4-13)10-20-16-6-5-14(21(25)26)9-15(16)12(7-17(20)22)8-18(23)24/h1-7,9H,8,10H2,(H,23,24)
InChIKeyVMDRRHPVLXGWBC-UHFFFAOYSA-N
MW372.76 g/mol
LogP3.24
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid

2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid (PubChem CID 12802770) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid
PubChem CID12802770
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)n(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C18H13ClN2O5/c19-13-3-1-11(2-4-13)10-20-16-6-5-14(21(25)26)9-15(16)12(7-17(20)22)8-18(23)24/h1-7,9H,8,10H2,(H,23,24)
InChIKeyVMDRRHPVLXGWBC-UHFFFAOYSA-N
XLogP3.24
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-3,6-dinitrocarbazole
CID 5059102
10-benzyl-2-nitroacridin-9-one
CID 12751568
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)imidazol-4-yl]acetic acid
CID 139725984
2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
CID 11608998
2-(4-chlorophenyl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4639208
1-[(2,4-dichlorophenyl)methyl]-5-nitro-2H-indazol-3-one
CID 10854473
N-(2-chloro-5-nitrophenyl)-2-(4-chlorophenyl)acetamide
CID 4048119
1-benzyl-6-nitroquinoxalin-2-one
CID 170748666
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
CID 46247371

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid (CID 12802770) is 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid is O=C(O)Cc1cc(=O)n(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid?
The InChIKey is VMDRRHPVLXGWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c19-13-3-1-11(2-4-13)10-20-16-6-5-14(21(25)26)9-15(16)12(7-17(20)22)8-18(23)24/h1-7,9H,8,10H2,(H,23,24).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid?
2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid has a molecular weight of 372.76 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid is sourced from PubChem (CID 12802770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).