methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate

C11H13ClN2O4 — CID 113335370

IUPACmethyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O4/c1-18-11(15)4-5-13-7-8-2-3-9(12)10(6-8)14(16)17/h2-3,6,13H,4-5,7H2,1H3
InChIKeyXXDLJBHVKGHCMJ-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.90
Rot. Bonds6

About methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate

methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate (PubChem CID 113335370) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
PubChem CID113335370
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Namemethyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O4/c1-18-11(15)4-5-13-7-8-2-3-9(12)10(6-8)14(16)17/h2-3,6,13H,4-5,7H2,1H3
InChIKeyXXDLJBHVKGHCMJ-UHFFFAOYSA-N
XLogP1.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate 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

N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
CID 78993342
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 78916610
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate?
The IUPAC name of methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate (CID 113335370) is methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate is COC(=O)CCNCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate?
The InChIKey is XXDLJBHVKGHCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-18-11(15)4-5-13-7-8-2-3-9(12)10(6-8)14(16)17/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate?
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate has a molecular weight of 272.69 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate is sourced from PubChem (CID 113335370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).