(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide

C18H16N4O4 — CID 6090614

IUPAC(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C18H16N4O4/c1-21(2)14-5-3-12(4-6-14)9-13(11-19)18(24)20-16-8-7-15(22(25)26)10-17(16)23/h3-10,23H,1-2H3,(H,20,24)/b13-9+
InChIKeyDUEZSFFWFUGYCU-UKTHLTGXSA-N
MW352.35 g/mol
LogP2.91
Rot. Bonds5

About (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide (PubChem CID 6090614) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
PubChem CID6090614
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C18H16N4O4/c1-21(2)14-5-3-12(4-6-14)9-13(11-19)18(24)20-16-8-7-15(22(25)26)10-17(16)23/h3-10,23H,1-2H3,(H,20,24)/b13-9+
InChIKeyDUEZSFFWFUGYCU-UKTHLTGXSA-N
XLogP2.91
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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'}

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Related Compounds

(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
(Z)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
CID 92958206
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 19175023
4-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3671587
(Z)-N-carbamoyl-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 126256705
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3134539

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide (CID 6090614) is (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is CN(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide?
The InChIKey is DUEZSFFWFUGYCU-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-21(2)14-5-3-12(4-6-14)9-13(11-19)18(24)20-16-8-7-15(22(25)26)10-17(16)23/h3-10,23H,1-2H3,(H,20,24)/b13-9+.
What are the key properties of (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 352.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6090614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).