ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate

C13H13N3O5 — CID 86584499

IUPACethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O5/c1-3-21-13(17)9(7-14)8-15-10-4-5-12(20-2)11(6-10)16(18)19/h4-6,8,15H,3H2,1-2H3/b9-8+
InChIKeyPDBUDNCBRQNEAQ-CMDGGOBGSA-N
MW291.26 g/mol
LogP1.99
Rot. Bonds6

About ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate (PubChem CID 86584499) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
PubChem CID86584499
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Nameethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O5/c1-3-21-13(17)9(7-14)8-15-10-4-5-12(20-2)11(6-10)16(18)19/h4-6,8,15H,3H2,1-2H3/b9-8+
InChIKeyPDBUDNCBRQNEAQ-CMDGGOBGSA-N
XLogP1.99
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
CID 168543300
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 19630930
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
CID 2781130
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate (CID 86584499) is ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate?
The InChIKey is PDBUDNCBRQNEAQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-3-21-13(17)9(7-14)8-15-10-4-5-12(20-2)11(6-10)16(18)19/h4-6,8,15H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate has a molecular weight of 291.26 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate is sourced from PubChem (CID 86584499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).