N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide

C12H14N2O3 — CID 169465901

IUPACN-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-9-5-3-7-12(14(16)17)11(9)6-4-8-13-10(2)15/h3-7H,8H2,1-2H3,(H,13,15)
InChIKeyFEMPRZAIQZSSDD-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.05
Rot. Bonds4

About N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide

N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide (PubChem CID 169465901) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide
PubChem CID169465901
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-9-5-3-7-12(14(16)17)11(9)6-4-8-13-10(2)15/h3-7H,8H2,1-2H3,(H,13,15)
InChIKeyFEMPRZAIQZSSDD-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetamidoprop-1-enyl)-3-nitrobenzoic acid
CID 169466339
4-(2-methyl-6-nitrophenyl)but-3-enal
CID 170482299
N-[3-(3-amino-2-nitrophenyl)prop-2-enyl]acetamide
CID 169465811
N-[3-(7-nitro-2H-indazol-3-yl)prop-2-enyl]acetamide
CID 169466269
N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]acetamide
CID 169465865
N-[3-(2-amino-3-methylphenyl)prop-2-enyl]acetamide
CID 169465158
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-[3-(2-amino-5-methoxy-3-nitrophenyl)prop-2-enyl]acetamide
CID 169466328
N-[3-(6-chloro-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169465794
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide (CID 169465901) is N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide is CC(=O)NCC=Cc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide?
The InChIKey is FEMPRZAIQZSSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9-5-3-7-12(14(16)17)11(9)6-4-8-13-10(2)15/h3-7H,8H2,1-2H3,(H,13,15).
What are the key properties of N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide?
N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide has a molecular weight of 234.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide is sourced from PubChem (CID 169465901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).