methyl 2-amino-3-(4-nitrophenyl)propanoate

C10H12N2O4 — CID 560520

IUPACmethyl 2-amino-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3
InChIKeyFUFUQQWIXMPZFU-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.64
Rot. Bonds4

About methyl 2-amino-3-(4-nitrophenyl)propanoate

methyl 2-amino-3-(4-nitrophenyl)propanoate (PubChem CID 560520) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is methyl 2-amino-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-nitrophenyl)propanoate
PubChem CID560520
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namemethyl 2-amino-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3
InChIKeyFUFUQQWIXMPZFU-UHFFFAOYSA-N
XLogP0.64
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-(4-nitrophenyl)propanoate 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 methyl 2-amino-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(4-nitrophenyl)propanoate (CID 560520) is methyl 2-amino-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(4-nitrophenyl)propanoate is COC(=O)C(N)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-amino-3-(4-nitrophenyl)propanoate?
The InChIKey is FUFUQQWIXMPZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3.
What are the key properties of methyl 2-amino-3-(4-nitrophenyl)propanoate?
methyl 2-amino-3-(4-nitrophenyl)propanoate has a molecular weight of 224.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 560520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).