6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid

C10H5Cl2NO3 — CID 119084941

IUPAC6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)cc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C10H5Cl2NO3/c11-5-1-4-2-7(10(15)16)13-9(14)8(4)6(12)3-5/h1-3H,(H,13,14)(H,15,16)
InChIKeyAHLWONDZYNSYOA-UHFFFAOYSA-N
MW258.06 g/mol
LogP2.53
Rot. Bonds1

About 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid

6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid (PubChem CID 119084941) has the molecular formula C10H5Cl2NO3 and a molecular weight of 258.06 g/mol. Its IUPAC name is 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid
PubChem CID119084941
Molecular FormulaC10H5Cl2NO3
Molecular Weight258.06 g/mol
Exact Mass256.96
IUPAC Name6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)cc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C10H5Cl2NO3/c11-5-1-4-2-7(10(15)16)13-9(14)8(4)6(12)3-5/h1-3H,(H,13,14)(H,15,16)
InChIKeyAHLWONDZYNSYOA-UHFFFAOYSA-N
XLogP2.53
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
3,3-Dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
CID 843328
(E)-2-(2,4-dichlorobenzamido)-3-phenylacrylic acid
CID 877634
(Z)-2-Benzamido-3-(4-chlorophenyl)acrylic acid
CID 5401714
Methyl 6,8-dichloro-1,2-dihydro-1-oxoisoquinoline-3-carboxylate
CID 71283467
p-Chlorobenzoylaminocinnamic acid
CID 759241
Methyl 6,7-dichloro-1-oxo-1,2-dihydroisoquinoline-3-carboxylate
CID 129872156
(E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoate
CID 7137651
(E)-2-[(2,4-dichlorobenzoyl)amino]-3-(2-fluorophenyl)prop-2-enoic acid
CID 7137652

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid (CID 119084941) is 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)cc(Cl)c2c(=O)[nH]1.
What is the InChIKey of 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid?
The InChIKey is AHLWONDZYNSYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2NO3/c11-5-1-4-2-7(10(15)16)13-9(14)8(4)6(12)3-5/h1-3H,(H,13,14)(H,15,16).
What are the key properties of 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid?
6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid has a molecular weight of 258.06 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119084941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).