1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid

C15H14N2O7 — CID 86732834

IUPAC1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(c([N+](=O)[O-])c1OC)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C15H14N2O7/c1-23-10-5-9-11(12(17(21)22)14(10)24-2)13(18)8(15(19)20)6-16(9)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeySCQQWOBUDIFUTA-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.96
Rot. Bonds5

About 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 86732834) has the molecular formula C15H14N2O7 and a molecular weight of 334.28 g/mol. Its IUPAC name is 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID86732834
Molecular FormulaC15H14N2O7
Molecular Weight334.28 g/mol
Exact Mass334.08
IUPAC Name1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(c([N+](=O)[O-])c1OC)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C15H14N2O7/c1-23-10-5-9-11(12(17(21)22)14(10)24-2)13(18)8(15(19)20)6-16(9)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,19,20)
InChIKeySCQQWOBUDIFUTA-UHFFFAOYSA-N
XLogP1.96
TPSA120.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-cyclopropyl-6,7-dimethoxy-5-nitroquinolin-4-one
CID 151974709
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
1-cyclopropyl-5-nitro-4-oxoquinoline-3-carboxylic acid
CID 70458154
1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid
CID 23364523
7-cyclopropyl-2-(4-methylpiperazin-1-yl)-3-nitro-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 15382782
5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carboxylic acid
CID 86732837
7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 170904456
7-bromo-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 150857074
1-cyclopropyl-6-fluoro-4-oxo-7-[3-(3,4,5-trimethoxyphenyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 23313611
5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 3025927
1-cyclopropyl-7-ethoxy-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 175055513
ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
CID 11237216

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid (CID 86732834) is 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid is COc1cc2c(c([N+](=O)[O-])c1OC)c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SCQQWOBUDIFUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O7/c1-23-10-5-9-11(12(17(21)22)14(10)24-2)13(18)8(15(19)20)6-16(9)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 334.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 86732834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).