(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide

C13H13N3O5 — CID 92912429

IUPAC(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)N(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H13N3O5/c1-15(2)13(18)9(7-14)4-8-5-10(16(19)20)12(17)11(6-8)21-3/h4-6,17H,1-3H3/b9-4-
InChIKeyDAROJHVQECBPDP-WTKPLQERSA-N
MW291.26 g/mol
LogP1.30
Rot. Bonds4

About (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide

(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide (PubChem CID 92912429) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
PubChem CID92912429
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)N(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H13N3O5/c1-15(2)13(18)9(7-14)4-8-5-10(16(19)20)12(17)11(6-8)21-3/h4-6,17H,1-3H3/b9-4-
InChIKeyDAROJHVQECBPDP-WTKPLQERSA-N
XLogP1.30
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 54424215
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 19177595
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47046405
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 3407196
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
CID 69248923
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide (CID 92912429) is (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)N(C)C)cc([N+](=O)[O-])c1O.
What is the InChIKey of (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide?
The InChIKey is DAROJHVQECBPDP-WTKPLQERSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-15(2)13(18)9(7-14)4-8-5-10(16(19)20)12(17)11(6-8)21-3/h4-6,17H,1-3H3/b9-4-.
What are the key properties of (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide?
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide has a molecular weight of 291.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 92912429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).