ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate

C14H17ClN2O4 — CID 115539172

IUPACethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-3-7-16(10-14(18)21-4-2)9-11-5-6-12(17(19)20)8-13(11)15/h3,5-6,8H,1,4,7,9-10H2,2H3
InChIKeyINGVMMYQTFLDEA-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.80
Rot. Bonds8

About ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate

ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate (PubChem CID 115539172) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate
PubChem CID115539172
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-3-7-16(10-14(18)21-4-2)9-11-5-6-12(17(19)20)8-13(11)15/h3,5-6,8H,1,4,7,9-10H2,2H3
InChIKeyINGVMMYQTFLDEA-UHFFFAOYSA-N
XLogP2.80
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate 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

ethyl 2-[(4-bromo-2-chlorophenyl)methyl-prop-2-enylamino]acetate
CID 113228495
ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate
CID 113330853
ethyl 2-[(2,5-difluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977833
ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 112550232
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977896
ethyl 2-[(5-methylfuran-2-yl)methyl-prop-2-enylamino]acetate
CID 115539193
ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78942093
ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate
CID 15535061
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283516
methyl 3-[[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]methyl]furan-2-carboxylate
CID 78977603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate (CID 115539172) is ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate?
The InChIKey is INGVMMYQTFLDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-3-7-16(10-14(18)21-4-2)9-11-5-6-12(17(19)20)8-13(11)15/h3,5-6,8H,1,4,7,9-10H2,2H3.
What are the key properties of ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate?
ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate has a molecular weight of 312.75 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate is sourced from PubChem (CID 115539172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).