7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid

C10H5ClFNO3 — CID 114517711

IUPAC7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)cc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C10H5ClFNO3/c11-4-1-6-5(7(12)2-4)3-8(10(15)16)13-9(6)14/h1-3H,(H,13,14)(H,15,16)
InChIKeyABHPAVFEGUCGKN-UHFFFAOYSA-N
MW241.60 g/mol
LogP2.02
Rot. Bonds1

About 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid

7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid (PubChem CID 114517711) has the molecular formula C10H5ClFNO3 and a molecular weight of 241.60 g/mol. Its IUPAC name is 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
PubChem CID114517711
Molecular FormulaC10H5ClFNO3
Molecular Weight241.60 g/mol
Exact Mass240.99
IUPAC Name7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)cc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C10H5ClFNO3/c11-4-1-6-5(7(12)2-4)3-8(10(15)16)13-9(6)14/h1-3H,(H,13,14)(H,15,16)
InChIKeyABHPAVFEGUCGKN-UHFFFAOYSA-N
XLogP2.02
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.60
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Oxo-1,2-dihydroisoquinoline-3-carboxylic acid
CID 280001
2-[p-Chlorobenzamido]-crotonic acid
CID 5372474
2-(3-Chloro-benzoylamino)-but-2-enoic acid
CID 44267548
2-(2-Chloro-benzoylamino)-but-2-enoic acid
CID 44267549
3,3-Dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
CID 843328
(Z)-2-Benzamido-3-(4-chlorophenyl)acrylic acid
CID 5401714
6-Chloro-2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 10018487
Methyl 6,8-dichloro-1,2-dihydro-1-oxoisoquinoline-3-carboxylate
CID 71283467
Z-2-(benzoylamino)-3-(2'-chloro-6-fluoro-1,1'-biphenyl-3-yl)prop-2-enoic acid
CID 10340676
(E)-2-benzamido-3-[3-(2-chlorophenyl)-4-fluorophenyl]prop-2-enoic acid
CID 22148111
(E)-2-benzamido-3-[5-(2-chlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 22148452
(E)-2-benzamido-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 22148491

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The IUPAC name of 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid (CID 114517711) is 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid is O=C(O)c1cc2c(F)cc(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The InChIKey is ABHPAVFEGUCGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNO3/c11-4-1-6-5(7(12)2-4)3-8(10(15)16)13-9(6)14/h1-3H,(H,13,14)(H,15,16).
What are the key properties of 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid has a molecular weight of 241.60 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 114517711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).