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

C10H5ClFNO3 — CID 114517719

IUPAC8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)ccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C10H5ClFNO3/c11-5-1-2-6(12)4-3-7(10(15)16)13-9(14)8(4)5/h1-3H,(H,13,14)(H,15,16)
InChIKeyUITLNTCULYXQPV-UHFFFAOYSA-N
MW241.60 g/mol
LogP2.02
Rot. Bonds1

About 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid

8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid (PubChem CID 114517719) has the molecular formula C10H5ClFNO3 and a molecular weight of 241.60 g/mol. Its IUPAC name is 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
PubChem CID114517719
Molecular FormulaC10H5ClFNO3
Molecular Weight241.60 g/mol
Exact Mass240.99
IUPAC Name8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)ccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C10H5ClFNO3/c11-5-1-2-6(12)4-3-7(10(15)16)13-9(14)8(4)5/h1-3H,(H,13,14)(H,15,16)
InChIKeyUITLNTCULYXQPV-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
(Z)-2-[(2,6-dichlorobenzoyl)amino]but-2-enoic acid
CID 44267547
(E)-2-(2,4-dichlorobenzamido)-3-phenylacrylic acid
CID 877634
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
(Z)-2-benzamido-3-[5-(2-chlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 58631731
2-Benzamido-3-[5-(2-chlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 69598816

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid (CID 114517719) is 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid is O=C(O)c1cc2c(F)ccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The InChIKey is UITLNTCULYXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFNO3/c11-5-1-2-6(12)4-3-7(10(15)16)13-9(14)8(4)5/h1-3H,(H,13,14)(H,15,16).
What are the key properties of 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid?
8-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 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 114517719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).