ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate

C15H16N4O5 — CID 108816744

IUPACethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O5/c1-2-24-14(20)7-8-17-10-11(9-16)15(21)18-12-5-3-4-6-13(12)19(22)23/h3-6,10,17H,2,7-8H2,1H3,(H,18,21)/b11-10-
InChIKeyMLGRMIOLSSIQBC-KHPPLWFESA-N
MW332.32 g/mol
LogP1.48
Rot. Bonds8

About ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate

ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate (PubChem CID 108816744) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate
PubChem CID108816744
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Nameethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O5/c1-2-24-14(20)7-8-17-10-11(9-16)15(21)18-12-5-3-4-6-13(12)19(22)23/h3-6,10,17H,2,7-8H2,1H3,(H,18,21)/b11-10-
InChIKeyMLGRMIOLSSIQBC-KHPPLWFESA-N
XLogP1.48
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]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

ethyl 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108855422
ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108821591
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
CID 108824946
(Z)-2-cyano-3-(3-formamidopropylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816647
methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108826809
ethyl 3-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108849464
ethyl 3-[[(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108843500
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816537
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
(Z)-2-cyano-N-(2-nitrophenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108816487
(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
CID 108816772
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate (CID 108816744) is ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate is CCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate?
The InChIKey is MLGRMIOLSSIQBC-KHPPLWFESA-N. The full InChI is InChI=1S/C15H16N4O5/c1-2-24-14(20)7-8-17-10-11(9-16)15(21)18-12-5-3-4-6-13(12)19(22)23/h3-6,10,17H,2,7-8H2,1H3,(H,18,21)/b11-10-.
What are the key properties of ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate?
ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate has a molecular weight of 332.32 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate is sourced from PubChem (CID 108816744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).