(E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide

C17H17N3O3 — CID 78837444

IUPAC(E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(C)n1
InChIInChI=1S/C17H17N3O3/c1-11-10-12(2)18-13(3)17(11)19-16(21)9-8-14-6-4-5-7-15(14)20(22)23/h4-10H,1-3H3,(H,19,21)/b9-8+
InChIKeyBZGYLDANJQQTPU-CMDGGOBGSA-N
MW311.34 g/mol
LogP3.57
Rot. Bonds4

About (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide

(E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide (PubChem CID 78837444) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
PubChem CID78837444
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
SMILESCc1cc(C)c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(C)n1
InChIInChI=1S/C17H17N3O3/c1-11-10-12(2)18-13(3)17(11)19-16(21)9-8-14-6-4-5-7-15(14)20(22)23/h4-10H,1-3H3,(H,19,21)/b9-8+
InChIKeyBZGYLDANJQQTPU-CMDGGOBGSA-N
XLogP3.57
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 891253
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 18084528
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
(E)-N-(2,6-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 51158962
2-(2-nitrophenyl)sulfanyl-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 75476904
(E)-N-(4-methyl-3-pyridinyl)-3-(2-nitrophenyl)prop-2-enamide
CID 56826558
(E)-N-(4-bromo-2-pyridinyl)-3-(2-nitrophenyl)prop-2-enamide
CID 102820535
(E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 115610170
(E)-N-(4-methyl-3-sulfamoylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 43019548
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837252
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide (CID 78837444) is (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide is Cc1cc(C)c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c(C)n1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
The InChIKey is BZGYLDANJQQTPU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-10-12(2)18-13(3)17(11)19-16(21)9-8-14-6-4-5-7-15(14)20(22)23/h4-10H,1-3H3,(H,19,21)/b9-8+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide has a molecular weight of 311.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 78837444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).