1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid

C14H10F2N2O5 — CID 23364523

IUPAC1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(F)c([N+](=O)[O-])c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C14H10F2N2O5/c1-5-8-11(12(18(22)23)10(16)9(5)15)17(6-2-3-6)4-7(13(8)19)14(20)21/h4,6H,2-3H2,1H3,(H,20,21)
InChIKeyPYBMMHKQXOJHQV-UHFFFAOYSA-N
MW324.24 g/mol
LogP2.53
Rot. Bonds3

About 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 23364523) has the molecular formula C14H10F2N2O5 and a molecular weight of 324.24 g/mol. Its IUPAC name is 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID23364523
Molecular FormulaC14H10F2N2O5
Molecular Weight324.24 g/mol
Exact Mass324.06
IUPAC Name1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCc1c(F)c(F)c([N+](=O)[O-])c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C14H10F2N2O5/c1-5-8-11(12(18(22)23)10(16)9(5)15)17(6-2-3-6)4-7(13(8)19)14(20)21/h4,6H,2-3H2,1H3,(H,20,21)
InChIKeyPYBMMHKQXOJHQV-UHFFFAOYSA-N
XLogP2.53
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 52.53
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

1-cyclopropyl-6,8-difluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651171
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
1-cyclopropyl-6,8-difluoro-5-methyl-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 14651197
5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 13377176
8-chloro-1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651176
8-chloro-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 14651175
7-(3-amino-4-methylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 14651207
7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid
CID 14651194
1-cyclopropyl-7-[3,3-dimethyl-4-(methylamino)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636866
7-[(3-aminopyrrolidin-1-yl)amino]-1-cyclopropyl-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 142640329
5-amino-1-cyclopropyl-8-fluoro-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142629253
1-cyclopropyl-6,7-dimethoxy-5-nitro-4-oxoquinoline-3-carboxylic acid
CID 86732834

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid (CID 23364523) is 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid is Cc1c(F)c(F)c([N+](=O)[O-])c2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PYBMMHKQXOJHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O5/c1-5-8-11(12(18(22)23)10(16)9(5)15)17(6-2-3-6)4-7(13(8)19)14(20)21/h4,6H,2-3H2,1H3,(H,20,21).
What are the key properties of 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 324.24 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,7-difluoro-5-methyl-8-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23364523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).