(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide

C13H14N2O3 — CID 114618670

IUPAC(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESC=C(C)CNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-10(2)9-14-13(16)8-7-11-5-3-4-6-12(11)15(17)18/h3-8H,1,9H2,2H3,(H,14,16)/b8-7+
InChIKeyUKEOEWZWFZENQQ-BQYQJAHWSA-N
MW246.27 g/mol
LogP2.30
Rot. Bonds5

About (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide

(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 114618670) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID114618670
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESC=C(C)CNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-10(2)9-14-13(16)8-7-11-5-3-4-6-12(11)15(17)18/h3-8H,1,9H2,2H3,(H,14,16)/b8-7+
InChIKeyUKEOEWZWFZENQQ-BQYQJAHWSA-N
XLogP2.30
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 115643301
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963
(Z)-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 94140780
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide (CID 114618670) is (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide is C=C(C)CNC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is UKEOEWZWFZENQQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10(2)9-14-13(16)8-7-11-5-3-4-6-12(11)15(17)18/h3-8H,1,9H2,2H3,(H,14,16)/b8-7+.
What are the key properties of (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 246.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 114618670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).