(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

C17H16N2O3 — CID 9104688

IUPAC(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1ccccc1CNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O3/c1-13-6-2-3-8-15(13)12-18-17(20)11-10-14-7-4-5-9-16(14)19(21)22/h2-11H,12H2,1H3,(H,18,20)/b11-10+
InChIKeyFBWOCYFUVCWZIB-ZHACJKMWSA-N
MW296.33 g/mol
LogP3.23
Rot. Bonds5

About (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide

(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 9104688) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID9104688
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1ccccc1CNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O3/c1-13-6-2-3-8-15(13)12-18-17(20)11-10-14-7-4-5-9-16(14)19(21)22/h2-11H,12H2,1H3,(H,18,20)/b11-10+
InChIKeyFBWOCYFUVCWZIB-ZHACJKMWSA-N
XLogP3.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 60736022
N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72687855
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385811
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(E)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 889264

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide (CID 9104688) is (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is Cc1ccccc1CNC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is FBWOCYFUVCWZIB-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-13-6-2-3-8-15(13)12-18-17(20)11-10-14-7-4-5-9-16(14)19(21)22/h2-11H,12H2,1H3,(H,18,20)/b11-10+.
What are the key properties of (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 296.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 9104688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).