2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid

C9H8ClNO5 — CID 171002728

IUPAC2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
SMILESCOc1cc(Cl)c(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO5/c1-16-5-2-7(10)6(4-9(12)13)8(3-5)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyGNBZYAFAMIUTAW-UHFFFAOYSA-N
MW245.62 g/mol
LogP1.88
Rot. Bonds4

About 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid

2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid (PubChem CID 171002728) has the molecular formula C9H8ClNO5 and a molecular weight of 245.62 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
PubChem CID171002728
Molecular FormulaC9H8ClNO5
Molecular Weight245.62 g/mol
Exact Mass245.01
IUPAC Name2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
SMILESCOc1cc(Cl)c(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO5/c1-16-5-2-7(10)6(4-9(12)13)8(3-5)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyGNBZYAFAMIUTAW-UHFFFAOYSA-N
XLogP1.88
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
2-(2-chloro-4-methoxy-5-nitrophenyl)acetic acid
CID 171002675
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063
methyl 2-(2-amino-4-methoxy-6-nitrophenyl)acetate
CID 171030688
2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid
CID 82111154
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
2-(2-chloro-6-methyl-4-nitrophenyl)acetic acid
CID 118994614
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623
2-hydroxy-4-methoxy-6-nitrobenzoic acid
CID 170739780
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid?
The IUPAC name of 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid (CID 171002728) is 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid?
The canonical SMILES for 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid is COc1cc(Cl)c(CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid?
The InChIKey is GNBZYAFAMIUTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5/c1-16-5-2-7(10)6(4-9(12)13)8(3-5)11(14)15/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid?
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid has a molecular weight of 245.62 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid is sourced from PubChem (CID 171002728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).