6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile

C15H27N3 — CID 141391731

IUPAC6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile
SMILESCC(C)CCCC(C#N)C1(CCCC(C)C)N=N1
InChIInChI=1S/C15H27N3/c1-12(2)7-5-9-14(11-16)15(17-18-15)10-6-8-13(3)4/h12-14H,5-10H2,1-4H3
InChIKeyQGVSVWBADPHIJR-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.94
Rot. Bonds9

About 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile

6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile (PubChem CID 141391731) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile.

Molecular Properties

Compound Name6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile
PubChem CID141391731
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile
SMILESCC(C)CCCC(C#N)C1(CCCC(C)C)N=N1
InChIInChI=1S/C15H27N3/c1-12(2)7-5-9-14(11-16)15(17-18-15)10-6-8-13(3)4/h12-14H,5-10H2,1-4H3
InChIKeyQGVSVWBADPHIJR-UHFFFAOYSA-N
XLogP4.94
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(chloromethyl)-6-methylheptanenitrile
CID 83168468
1-(4-methylpentyl)cyclobutane-1-carbonitrile
CID 83168144
6-methylheptanenitrile
CID 22036153
2,6-dimethylheptanedinitrile
CID 15584321
4-methyl-1-(4-methylpentyl)cyclohexane-1-carbonitrile
CID 83168273
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
5-methyl-2-(methylamino)hexanenitrile
CID 131187113
1,2,3-trimethyl-1-(4-methylpentyl)cyclopropane
CID 123224943
2-methylhexane;dihydrate
CID 155319003
(2R)-2-methyl-2-(4,8,12-trimethyltridecyl)oxirane
CID 11022381
3-methyl-2-[[methyl(4-methylpentyl)amino]methyl]butanenitrile
CID 115254673

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile?
The IUPAC name of 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile (CID 141391731) is 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile.
What is the SMILES notation for 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile?
The canonical SMILES for 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile is CC(C)CCCC(C#N)C1(CCCC(C)C)N=N1.
What is the InChIKey of 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile?
The InChIKey is QGVSVWBADPHIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-12(2)7-5-9-14(11-16)15(17-18-15)10-6-8-13(3)4/h12-14H,5-10H2,1-4H3.
What are the key properties of 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile?
6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile has a molecular weight of 249.40 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(4-methylpentyl)diazirin-3-yl]heptanenitrile is sourced from PubChem (CID 141391731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).