ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate

C13H13ClN2O5 — CID 6119297

IUPACethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O5/c1-3-21-12(17)6-8(2)15-13(18)10-5-4-9(14)7-11(10)16(19)20/h4-7H,3H2,1-2H3,(H,15,18)/b8-6+
InChIKeyHXMBBDDDQVBHEO-SOFGYWHQSA-N
MW312.71 g/mol
LogP2.44
Rot. Bonds5

About ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate

ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate (PubChem CID 6119297) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
PubChem CID6119297
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Nameethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O5/c1-3-21-12(17)6-8(2)15-13(18)10-5-4-9(14)7-11(10)16(19)20/h4-7H,3H2,1-2H3,(H,15,18)/b8-6+
InChIKeyHXMBBDDDQVBHEO-SOFGYWHQSA-N
XLogP2.44
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate 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 (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 27054354
ethyl (E)-3-[[2-(2-nitrophenyl)acetyl]amino]but-2-enoate
CID 6152088
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
CID 6119204
ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
CID 19478495
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19522301
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate (CID 6119297) is ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate?
The InChIKey is HXMBBDDDQVBHEO-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-3-21-12(17)6-8(2)15-13(18)10-5-4-9(14)7-11(10)16(19)20/h4-7H,3H2,1-2H3,(H,15,18)/b8-6+.
What are the key properties of ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate?
ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate has a molecular weight of 312.71 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4-chloro-2-nitrobenzoyl)amino]but-2-enoate is sourced from PubChem (CID 6119297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).