8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid

C11H7ClN2O5 — CID 66487932

IUPAC8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])cc(Cl)c21
InChIInChI=1S/C11H7ClN2O5/c1-13-4-7(11(16)17)10(15)6-2-5(14(18)19)3-8(12)9(6)13/h2-4H,1H3,(H,16,17)
InChIKeyUBHFSWNGIYJUPT-UHFFFAOYSA-N
MW282.64 g/mol
LogP1.80
Rot. Bonds2

About 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid

8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 66487932) has the molecular formula C11H7ClN2O5 and a molecular weight of 282.64 g/mol. Its IUPAC name is 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID66487932
Molecular FormulaC11H7ClN2O5
Molecular Weight282.64 g/mol
Exact Mass282.00
IUPAC Name8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])cc(Cl)c21
InChIInChI=1S/C11H7ClN2O5/c1-13-4-7(11(16)17)10(15)6-2-5(14(18)19)3-8(12)9(6)13/h2-4H,1H3,(H,16,17)
InChIKeyUBHFSWNGIYJUPT-UHFFFAOYSA-N
XLogP1.80
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 51.80
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

2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
7-(azepan-1-yl)-8-chloro-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 25124186
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190829
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoic acid
CID 107191510
3-chloro-2-[(1-methylcyclohexyl)amino]-5-nitrobenzoic acid
CID 107190519
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid (CID 66487932) is 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])cc(Cl)c21.
What is the InChIKey of 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UBHFSWNGIYJUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O5/c1-13-4-7(11(16)17)10(15)6-2-5(14(18)19)3-8(12)9(6)13/h2-4H,1H3,(H,16,17).
What are the key properties of 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid?
8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 282.64 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66487932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).