4-chloro-3-oxo-1H-isoindole-2-carboxylic acid

C9H6ClNO3 — CID 22136827

IUPAC4-chloro-3-oxo-1H-isoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2cccc(Cl)c2C1=O
InChIInChI=1S/C9H6ClNO3/c10-6-3-1-2-5-4-11(9(13)14)8(12)7(5)6/h1-3H,4H2,(H,13,14)
InChIKeyNUBNQLZUVOYLGW-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.97
Rot. Bonds

About 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid

4-chloro-3-oxo-1H-isoindole-2-carboxylic acid (PubChem CID 22136827) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-oxo-1H-isoindole-2-carboxylic acid
PubChem CID22136827
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name4-chloro-3-oxo-1H-isoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2cccc(Cl)c2C1=O
InChIInChI=1S/C9H6ClNO3/c10-6-3-1-2-5-4-11(9(13)14)8(12)7(5)6/h1-3H,4H2,(H,13,14)
InChIKeyNUBNQLZUVOYLGW-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid?
The IUPAC name of 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid (CID 22136827) is 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid?
The canonical SMILES for 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid is O=C(O)N1Cc2cccc(Cl)c2C1=O.
What is the InChIKey of 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid?
The InChIKey is NUBNQLZUVOYLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c10-6-3-1-2-5-4-11(9(13)14)8(12)7(5)6/h1-3H,4H2,(H,13,14).
What are the key properties of 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid?
4-chloro-3-oxo-1H-isoindole-2-carboxylic acid has a molecular weight of 211.60 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-oxo-1H-isoindole-2-carboxylic acid is sourced from PubChem (CID 22136827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).