(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide

C18H16N4O3 — CID 126004480

IUPAC(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C18H16N4O3/c1-21(2)17-9-8-16(22(24)25)11-13(17)10-14(12-19)18(23)20-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,20,23)/b14-10+
InChIKeyOMMITVNMRMHGGK-GXDHUFHOSA-N
MW336.35 g/mol
LogP3.21
Rot. Bonds5

About (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide

(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide (PubChem CID 126004480) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide
PubChem CID126004480
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C18H16N4O3/c1-21(2)17-9-8-16(22(24)25)11-13(17)10-14(12-19)18(23)20-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,20,23)/b14-10+
InChIKeyOMMITVNMRMHGGK-GXDHUFHOSA-N
XLogP3.21
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 126006719
(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126005067
(Z)-2-cyano-3-(2-morpholin-4-yl-5-nitrophenyl)-N-phenylprop-2-enamide
CID 126008290
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1350456
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94841564
(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126007432
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 916320

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide (CID 126004480) is (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide is CN(C)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide?
The InChIKey is OMMITVNMRMHGGK-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-21(2)17-9-8-16(22(24)25)11-13(17)10-14(12-19)18(23)20-15-6-4-3-5-7-15/h3-11H,1-2H3,(H,20,23)/b14-10+.
What are the key properties of (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide?
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 126004480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).