(2-nitrophenyl)methyl 2-chloroacetate

C9H8ClNO4 — CID 87858601

IUPAC(2-nitrophenyl)methyl 2-chloroacetate
SMILESO=C(CCl)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c10-5-9(12)15-6-7-3-1-2-4-8(7)11(13)14/h1-4H,5-6H2
InChIKeyYYDXDIHGRWJHLV-UHFFFAOYSA-N
MW229.62 g/mol
LogP1.88
Rot. Bonds4

About (2-nitrophenyl)methyl 2-chloroacetate

(2-nitrophenyl)methyl 2-chloroacetate (PubChem CID 87858601) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-chloroacetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-chloroacetate
PubChem CID87858601
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name(2-nitrophenyl)methyl 2-chloroacetate
SMILESO=C(CCl)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c10-5-9(12)15-6-7-3-1-2-4-8(7)11(13)14/h1-4H,5-6H2
InChIKeyYYDXDIHGRWJHLV-UHFFFAOYSA-N
XLogP1.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitrophenyl)methyl 2-chloroacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-chloroacetate?
The IUPAC name of (2-nitrophenyl)methyl 2-chloroacetate (CID 87858601) is (2-nitrophenyl)methyl 2-chloroacetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-chloroacetate?
The canonical SMILES for (2-nitrophenyl)methyl 2-chloroacetate is O=C(CCl)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 2-chloroacetate?
The InChIKey is YYDXDIHGRWJHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c10-5-9(12)15-6-7-3-1-2-4-8(7)11(13)14/h1-4H,5-6H2.
What are the key properties of (2-nitrophenyl)methyl 2-chloroacetate?
(2-nitrophenyl)methyl 2-chloroacetate has a molecular weight of 229.62 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-chloroacetate is sourced from PubChem (CID 87858601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).