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

C17H16N2O4 — CID 3713167

IUPACN-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(O)c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H16N2O4/c1-11-8-15(16(20)9-12(11)2)18-17(21)7-6-13-4-3-5-14(10-13)19(22)23/h3-10,20H,1-2H3,(H,18,21)
InChIKeyQOKHBQITGZBCHH-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.57
Rot. Bonds4

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

N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3713167) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3713167
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(O)c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C17H16N2O4/c1-11-8-15(16(20)9-12(11)2)18-17(21)7-6-13-4-3-5-14(10-13)19(22)23/h3-10,20H,1-2H3,(H,18,21)
InChIKeyQOKHBQITGZBCHH-UHFFFAOYSA-N
XLogP3.57
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900
(E)-N-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26576813
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
(E)-3-(3-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 84554354
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
(E)-N-(2-ethyl-6-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 874179

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide (CID 3713167) is N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide is Cc1cc(O)c(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is QOKHBQITGZBCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11-8-15(16(20)9-12(11)2)18-17(21)7-6-13-4-3-5-14(10-13)19(22)23/h3-10,20H,1-2H3,(H,18,21).
What are the key properties of N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide?
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 312.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3713167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).