2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid

C9H8ClNO4 — CID 131618549

IUPAC2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
SMILESCc1ccc(Cl)c(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-5-2-3-7(10)6(4-8(12)13)9(5)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyGBGNHDYBLQPLSA-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.18
Rot. Bonds3

About 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid

2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid (PubChem CID 131618549) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
PubChem CID131618549
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
SMILESCc1ccc(Cl)c(CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-5-2-3-7(10)6(4-8(12)13)9(5)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyGBGNHDYBLQPLSA-UHFFFAOYSA-N
XLogP2.18
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
CID 118833851
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
2-(6-chloro-2-fluoro-3-methylphenyl)acetic acid
CID 2773689
2-(3-chloro-2,6-dimethylphenyl)acetic acid
CID 18401133
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
2-(2-chloro-6-methyl-4-nitrophenyl)acetic acid
CID 118994614
(3,6-dichloro-2-nitrophenyl)methanol
CID 131014118
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
2-(3,6-difluoro-2-nitrophenyl)acetic acid
CID 131580413
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid?
The IUPAC name of 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid (CID 131618549) is 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid?
The canonical SMILES for 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid is Cc1ccc(Cl)c(CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid?
The InChIKey is GBGNHDYBLQPLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-5-2-3-7(10)6(4-8(12)13)9(5)11(14)15/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid?
2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid has a molecular weight of 229.62 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid is sourced from PubChem (CID 131618549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).