2-methyl-N-(3-nitrophenyl)pent-2-enamide

C12H14N2O3 — CID 75895988

IUPAC2-methyl-N-(3-nitrophenyl)pent-2-enamide
SMILESCCC=C(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O3/c1-3-5-9(2)12(15)13-10-6-4-7-11(8-10)14(16)17/h4-8H,3H2,1-2H3,(H,13,15)
InChIKeyWGUFBDWCJWGNBT-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.89
Rot. Bonds4

About 2-methyl-N-(3-nitrophenyl)pent-2-enamide

2-methyl-N-(3-nitrophenyl)pent-2-enamide (PubChem CID 75895988) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-methyl-N-(3-nitrophenyl)pent-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(3-nitrophenyl)pent-2-enamide
PubChem CID75895988
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-methyl-N-(3-nitrophenyl)pent-2-enamide
SMILESCCC=C(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O3/c1-3-5-9(2)12(15)13-10-6-4-7-11(8-10)14(16)17/h4-8H,3H2,1-2H3,(H,13,15)
InChIKeyWGUFBDWCJWGNBT-UHFFFAOYSA-N
XLogP2.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.89
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

ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038
3-methoxy-N-(3-nitrophenyl)but-2-enamide
CID 54522333
propyl N-(3-nitrophenyl)carbamate
CID 522989
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
(Z)-3-nitro-2-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid
CID 142664521

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-nitrophenyl)pent-2-enamide?
The IUPAC name of 2-methyl-N-(3-nitrophenyl)pent-2-enamide (CID 75895988) is 2-methyl-N-(3-nitrophenyl)pent-2-enamide.
What is the SMILES notation for 2-methyl-N-(3-nitrophenyl)pent-2-enamide?
The canonical SMILES for 2-methyl-N-(3-nitrophenyl)pent-2-enamide is CCC=C(C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-(3-nitrophenyl)pent-2-enamide?
The InChIKey is WGUFBDWCJWGNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-5-9(2)12(15)13-10-6-4-7-11(8-10)14(16)17/h4-8H,3H2,1-2H3,(H,13,15).
What are the key properties of 2-methyl-N-(3-nitrophenyl)pent-2-enamide?
2-methyl-N-(3-nitrophenyl)pent-2-enamide has a molecular weight of 234.25 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-nitrophenyl)pent-2-enamide is sourced from PubChem (CID 75895988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).