2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide

C19H17N3O5 — CID 3407196

IUPAC2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O5/c1-11-5-4-6-15(12(11)2)21-19(24)14(10-20)7-13-8-16(22(25)26)18(23)17(9-13)27-3/h4-9,23H,1-3H3,(H,21,24)
InChIKeySXPOZIUEDDSNDN-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.47
Rot. Bonds5

About 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide

2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide (PubChem CID 3407196) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
PubChem CID3407196
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17N3O5/c1-11-5-4-6-15(12(11)2)21-19(24)14(10-20)7-13-8-16(22(25)26)18(23)17(9-13)27-3/h4-9,23H,1-3H3,(H,21,24)
InChIKeySXPOZIUEDDSNDN-UHFFFAOYSA-N
XLogP3.47
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 1266063
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-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 3525537
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 19177595
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-iodo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126086013
(E)-2-cyano-3-[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126087190
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7948360

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide (CID 3407196) is 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2C)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide?
The InChIKey is SXPOZIUEDDSNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-11-5-4-6-15(12(11)2)21-19(24)14(10-20)7-13-8-16(22(25)26)18(23)17(9-13)27-3/h4-9,23H,1-3H3,(H,21,24).
What are the key properties of 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide?
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide has a molecular weight of 367.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3407196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).