(4-nitrophenyl)methyl 2-bromoacetate

C9H8BrNO4 — CID 7015321

IUPAC(4-nitrophenyl)methyl 2-bromoacetate
SMILESO=C(CBr)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8BrNO4/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2
InChIKeyADHFTAKIDKDGBV-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.03
Rot. Bonds4

About (4-nitrophenyl)methyl 2-bromoacetate

(4-nitrophenyl)methyl 2-bromoacetate (PubChem CID 7015321) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-bromoacetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-bromoacetate
PubChem CID7015321
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name(4-nitrophenyl)methyl 2-bromoacetate
SMILESO=C(CBr)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8BrNO4/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2
InChIKeyADHFTAKIDKDGBV-UHFFFAOYSA-N
XLogP2.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.03
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 (4-nitrophenyl)methyl 2-bromoacetate 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 (4-nitrophenyl)methyl 2-bromoacetate?
The IUPAC name of (4-nitrophenyl)methyl 2-bromoacetate (CID 7015321) is (4-nitrophenyl)methyl 2-bromoacetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-bromoacetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-bromoacetate is O=C(CBr)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-bromoacetate?
The InChIKey is ADHFTAKIDKDGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2.
What are the key properties of (4-nitrophenyl)methyl 2-bromoacetate?
(4-nitrophenyl)methyl 2-bromoacetate has a molecular weight of 274.07 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-bromoacetate is sourced from PubChem (CID 7015321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).