2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one

C12H13NO3 — CID 81415080

IUPAC2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1C1CC(=O)C1C
InChIInChI=1S/C12H13NO3/c1-7-3-4-9(13(15)16)5-10(7)11-6-12(14)8(11)2/h3-5,8,11H,6H2,1-2H3
InChIKeyVJWQBLMXBGHLED-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.60
Rot. Bonds2

About 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one

2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one (PubChem CID 81415080) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one
PubChem CID81415080
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1C1CC(=O)C1C
InChIInChI=1S/C12H13NO3/c1-7-3-4-9(13(15)16)5-10(7)11-6-12(14)8(11)2/h3-5,8,11H,6H2,1-2H3
InChIKeyVJWQBLMXBGHLED-UHFFFAOYSA-N
XLogP2.60
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
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

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CID 21338542
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CID 59952045
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
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1-amino-6-nitro-2,3-dihydro-1H-inden-2-ol;1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 54498060
2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol
CID 81416344
N-ethyl-2,2-dimethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-amine
CID 81417303
N-(2,5-dimethylcyclohexyl)-2-methyl-5-nitroaniline
CID 64762432
N,N-dimethyl-2-(2-methyl-5-nitrophenyl)ethenamine
CID 123915141
3-(2-methyl-5-nitrophenoxy)azetidine
CID 62785560
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
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CID 22217045

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one?
The IUPAC name of 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one (CID 81415080) is 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one.
What is the SMILES notation for 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one?
The canonical SMILES for 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one is Cc1ccc([N+](=O)[O-])cc1C1CC(=O)C1C.
What is the InChIKey of 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one?
The InChIKey is VJWQBLMXBGHLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-3-4-9(13(15)16)5-10(7)11-6-12(14)8(11)2/h3-5,8,11H,6H2,1-2H3.
What are the key properties of 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one?
2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one has a molecular weight of 219.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one is sourced from PubChem (CID 81415080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).