1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid

C13H10F2N2O5 — CID 102466718

IUPAC1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(C[N+](=O)[O-])c(F)c21
InChIInChI=1S/C13H10F2N2O5/c1-2-16-4-8(13(19)20)12(18)6-3-9(14)7(5-17(21)22)10(15)11(6)16/h3-4H,2,5H2,1H3,(H,19,20)
InChIKeyVCNRULCSBNYBPE-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.77
Rot. Bonds4

About 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid

1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 102466718) has the molecular formula C13H10F2N2O5 and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID102466718
Molecular FormulaC13H10F2N2O5
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Name1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(C[N+](=O)[O-])c(F)c21
InChIInChI=1S/C13H10F2N2O5/c1-2-16-4-8(13(19)20)12(18)6-3-9(14)7(5-17(21)22)10(15)11(6)16/h3-4H,2,5H2,1H3,(H,19,20)
InChIKeyVCNRULCSBNYBPE-UHFFFAOYSA-N
XLogP1.77
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.77
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

7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 3948
7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14328924
7-(benzylamino)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66650297
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
7-[(4-aminopiperazin-1-yl)amino]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 142634236
7-[3-[(1S)-1-aminopropyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10429791
1-ethyl-6,8-difluoro-7-[3-methyl-4-[(4-nitrophenyl)carbamoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277712
1-ethyl-7-[3-(ethylaminomethyl)cyclopentyl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19841351
7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 172705699

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid (CID 102466718) is 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(C[N+](=O)[O-])c(F)c21.
What is the InChIKey of 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is VCNRULCSBNYBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O5/c1-2-16-4-8(13(19)20)12(18)6-3-9(14)7(5-17(21)22)10(15)11(6)16/h3-4H,2,5H2,1H3,(H,19,20).
What are the key properties of 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid?
1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 312.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,8-difluoro-7-(nitromethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 102466718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).