3-(2-methylbutyl)-2H-azirine

C7H13N — CID 123420731

IUPAC3-(2-methylbutyl)-2H-azirine
SMILESCCC(C)CC1=NC1
InChIInChI=1S/C7H13N/c1-3-6(2)4-7-5-8-7/h6H,3-5H2,1-2H3
InChIKeyWKTDCVXXCSURFZ-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.88
Rot. Bonds3

About 3-(2-methylbutyl)-2H-azirine

3-(2-methylbutyl)-2H-azirine (PubChem CID 123420731) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 3-(2-methylbutyl)-2H-azirine.

Molecular Properties

Compound Name3-(2-methylbutyl)-2H-azirine
PubChem CID123420731
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name3-(2-methylbutyl)-2H-azirine
SMILESCCC(C)CC1=NC1
InChIInChI=1S/C7H13N/c1-3-6(2)4-7-5-8-7/h6H,3-5H2,1-2H3
InChIKeyWKTDCVXXCSURFZ-UHFFFAOYSA-N
XLogP1.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-methylbutyl)cyclobutene
CID 123668229
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
ethane;2-(2-methylbutyl)pyrimidine
CID 170603864
1-methyl-5-[(2S)-2-methylbutyl]imidazole
CID 89173757
3-methylpentane;propane
CID 123266773
methane;3-methylpentane
CID 153359275
3-methylpentane;hydrate
CID 144914279
ethane;3-methylpentane
CID 91147782
methane;3-methylpentane
CID 157218592
1-(2-methylbutyl)cyclopenta-1,3-diene
CID 12615007
2,5-dimethyl-3-(2-methylbutyl)pyrazine
CID 578818
N-methyl-N-(2-methylbutyl)hydroxylamine
CID 143701595

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutyl)-2H-azirine?
The IUPAC name of 3-(2-methylbutyl)-2H-azirine (CID 123420731) is 3-(2-methylbutyl)-2H-azirine.
What is the SMILES notation for 3-(2-methylbutyl)-2H-azirine?
The canonical SMILES for 3-(2-methylbutyl)-2H-azirine is CCC(C)CC1=NC1.
What is the InChIKey of 3-(2-methylbutyl)-2H-azirine?
The InChIKey is WKTDCVXXCSURFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-3-6(2)4-7-5-8-7/h6H,3-5H2,1-2H3.
What are the key properties of 3-(2-methylbutyl)-2H-azirine?
3-(2-methylbutyl)-2H-azirine has a molecular weight of 111.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutyl)-2H-azirine is sourced from PubChem (CID 123420731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).