4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid

C13H9ClFNO3 — CID 59819453

IUPAC4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid
SMILESO=C(O)C1=CC(N2CC2)c2cc(Cl)c(F)cc2C1=O
InChIInChI=1S/C13H9ClFNO3/c14-9-3-6-7(4-10(9)15)12(17)8(13(18)19)5-11(6)16-1-2-16/h3-5,11H,1-2H2,(H,18,19)
InChIKeyVWEGWMIDTJIYJU-UHFFFAOYSA-N
MW281.67 g/mol
LogP2.04
Rot. Bonds2

About 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid

4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid (PubChem CID 59819453) has the molecular formula C13H9ClFNO3 and a molecular weight of 281.67 g/mol. Its IUPAC name is 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid
PubChem CID59819453
Molecular FormulaC13H9ClFNO3
Molecular Weight281.67 g/mol
Exact Mass281.03
IUPAC Name4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid
SMILESO=C(O)C1=CC(N2CC2)c2cc(Cl)c(F)cc2C1=O
InChIInChI=1S/C13H9ClFNO3/c14-9-3-6-7(4-10(9)15)12(17)8(13(18)19)5-11(6)16-1-2-16/h3-5,11H,1-2H2,(H,18,19)
InChIKeyVWEGWMIDTJIYJU-UHFFFAOYSA-N
XLogP2.04
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aziridin-1-yl)-7-fluoro-1-oxo-6-piperazin-1-yl-4H-naphthalene-2-carboxylic acid
CID 170925127
(4-chloro-2,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 82772045
(4-chloro-2,5-difluorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 82772196
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
(2,4-dichloro-5-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371519
7-chloro-8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
CID 137369740
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
1-(4-chloro-2,5-difluorobenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 82773087
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 124691606
[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone
CID 124689802
(4-chloro-2,5-difluorophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82772050

Frequently Asked Questions

What is the IUPAC name of 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid?
The IUPAC name of 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid (CID 59819453) is 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid is O=C(O)C1=CC(N2CC2)c2cc(Cl)c(F)cc2C1=O.
What is the InChIKey of 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid?
The InChIKey is VWEGWMIDTJIYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO3/c14-9-3-6-7(4-10(9)15)12(17)8(13(18)19)5-11(6)16-1-2-16/h3-5,11H,1-2H2,(H,18,19).
What are the key properties of 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid?
4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid has a molecular weight of 281.67 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-1-yl)-6-chloro-7-fluoro-1-oxo-4H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 59819453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).