methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate

C15H14N4O3 — CID 108826809

IUPACmethyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate
SMILESCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H14N4O3/c1-22-14(20)6-7-18-10-12(9-17)15(21)19-13-5-3-2-4-11(13)8-16/h2-5,10,18H,6-7H2,1H3,(H,19,21)/b12-10-
InChIKeyRVWDWQSECPVYIZ-BENRWUELSA-N
MW298.30 g/mol
LogP1.06
Rot. Bonds6

About methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate

methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate (PubChem CID 108826809) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate
PubChem CID108826809
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate
SMILESCOC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H14N4O3/c1-22-14(20)6-7-18-10-12(9-17)15(21)19-13-5-3-2-4-11(13)8-16/h2-5,10,18H,6-7H2,1H3,(H,19,21)/b12-10-
InChIKeyRVWDWQSECPVYIZ-BENRWUELSA-N
XLogP1.06
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(Z)-2-cyano-N-(2-cyanophenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108826845
ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108821591
ethyl 3-[[(Z)-2-cyano-3-(2-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108855422
ethyl 3-[[(Z)-2-cyano-3-(2-nitroanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108816744
3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108816370
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]propanoate
CID 108824946
methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate
CID 108840193
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2,6-diethylanilino)prop-2-enamide
CID 108826578
methyl 9-(2-cyanoanilino)-9-oxononanoate
CID 169087837
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108826655
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108826583
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821155

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate?
The IUPAC name of methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate (CID 108826809) is methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate is COC(=O)CCN/C=C(/C#N)C(=O)Nc1ccccc1C#N.
What is the InChIKey of methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate?
The InChIKey is RVWDWQSECPVYIZ-BENRWUELSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-22-14(20)6-7-18-10-12(9-17)15(21)19-13-5-3-2-4-11(13)8-16/h2-5,10,18H,6-7H2,1H3,(H,19,21)/b12-10-.
What are the key properties of methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate?
methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate has a molecular weight of 298.30 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-2-cyano-3-(2-cyanoanilino)-3-oxoprop-1-enyl]amino]propanoate is sourced from PubChem (CID 108826809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).