N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide

C13H16N2O3 — CID 170489127

IUPACN-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-10-6-7-12(9-13(10)15(17)18)5-3-4-8-14-11(2)16/h3,5-7,9H,4,8H2,1-2H3,(H,14,16)
InChIKeyNYLBOPBMHLZENH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.44
Rot. Bonds5

About N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide

N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide (PubChem CID 170489127) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
PubChem CID170489127
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c1-10-6-7-12(9-13(10)15(17)18)5-3-4-8-14-11(2)16/h3,5-7,9H,4,8H2,1-2H3,(H,14,16)
InChIKeyNYLBOPBMHLZENH-UHFFFAOYSA-N
XLogP2.44
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489316
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
CID 170488699
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489364
N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489158
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide (CID 170489127) is N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide?
The InChIKey is NYLBOPBMHLZENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10-6-7-12(9-13(10)15(17)18)5-3-4-8-14-11(2)16/h3,5-7,9H,4,8H2,1-2H3,(H,14,16).
What are the key properties of N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide?
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide has a molecular weight of 248.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170489127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).