3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide

C12H14N2O3 — CID 178119315

IUPAC3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(N)=O)(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O3/c1-8-6-12(7-8,11(13)15)9-3-2-4-10(5-9)14(16)17/h2-5,8H,6-7H2,1H3,(H2,13,15)
InChIKeyXBCWUZOWRMPYOV-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.75
Rot. Bonds3

About 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide

3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide (PubChem CID 178119315) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
PubChem CID178119315
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(N)=O)(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O3/c1-8-6-12(7-8,11(13)15)9-3-2-4-10(5-9)14(16)17/h2-5,8H,6-7H2,1H3,(H2,13,15)
InChIKeyXBCWUZOWRMPYOV-UHFFFAOYSA-N
XLogP1.75
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.75
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

2,4,4,5,5-pentamethyl-2-(3-nitrophenyl)-1,3-dioxolane
CID 10378183
1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 80501271
[1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea
CID 118211270
dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
4-methyl-3-[3-methyl-1-(3-nitrophenyl)cyclobutyl]-1H-1,2,4-triazole-5-thione
CID 166079463
nitrobenzene;urea
CID 22364416
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
CID 164869115
N-[[5-(3-nitrophenyl)spiro[2.3]hexane-5-carbonyl]amino]formamide
CID 171753175

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide (CID 178119315) is 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide is CC1CC(C(N)=O)(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide?
The InChIKey is XBCWUZOWRMPYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-6-12(7-8,11(13)15)9-3-2-4-10(5-9)14(16)17/h2-5,8H,6-7H2,1H3,(H2,13,15).
What are the key properties of 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide?
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide has a molecular weight of 234.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 178119315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).