2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid

C10H10ClNO4 — CID 134658394

IUPAC2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid
SMILESCC(C(=O)O)c1cc([N+](=O)[O-])ccc1CCl
InChIInChI=1S/C10H10ClNO4/c1-6(10(13)14)9-4-8(12(15)16)3-2-7(9)5-11/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyVOGDXMKESJWOAM-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.52
Rot. Bonds4

About 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid

2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid (PubChem CID 134658394) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid
PubChem CID134658394
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid
SMILESCC(C(=O)O)c1cc([N+](=O)[O-])ccc1CCl
InChIInChI=1S/C10H10ClNO4/c1-6(10(13)14)9-4-8(12(15)16)3-2-7(9)5-11/h2-4,6H,5H2,1H3,(H,13,14)
InChIKeyVOGDXMKESJWOAM-UHFFFAOYSA-N
XLogP2.52
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
CID 134657937
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
(2S)-2-(2-chloro-5-nitrophenyl)-2-hydroxyacetic acid
CID 131292262
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
CID 91138136
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
CID 66222005
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid?
The IUPAC name of 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid (CID 134658394) is 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid.
What is the SMILES notation for 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid?
The canonical SMILES for 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid is CC(C(=O)O)c1cc([N+](=O)[O-])ccc1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid?
The InChIKey is VOGDXMKESJWOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-6(10(13)14)9-4-8(12(15)16)3-2-7(9)5-11/h2-4,6H,5H2,1H3,(H,13,14).
What are the key properties of 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid?
2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid has a molecular weight of 243.65 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-nitrophenyl]propanoic acid is sourced from PubChem (CID 134658394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).