2,5-dimethyl-2-propylheptanenitrile

C12H23N — CID 176966575

IUPAC2,5-dimethyl-2-propylheptanenitrile
SMILESCCCC(C)(C#N)CCC(C)CC
InChIInChI=1S/C12H23N/c1-5-8-12(4,10-13)9-7-11(3)6-2/h11H,5-9H2,1-4H3
InChIKeyFHPYWIQXOULXKR-UHFFFAOYSA-N
MW181.32 g/mol
LogP4.14
Rot. Bonds6

About 2,5-dimethyl-2-propylheptanenitrile

2,5-dimethyl-2-propylheptanenitrile (PubChem CID 176966575) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 2,5-dimethyl-2-propylheptanenitrile.

Molecular Properties

Compound Name2,5-dimethyl-2-propylheptanenitrile
PubChem CID176966575
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name2,5-dimethyl-2-propylheptanenitrile
SMILESCCCC(C)(C#N)CCC(C)CC
InChIInChI=1S/C12H23N/c1-5-8-12(4,10-13)9-7-11(3)6-2/h11H,5-9H2,1-4H3
InChIKeyFHPYWIQXOULXKR-UHFFFAOYSA-N
XLogP4.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-(methoxymethyl)-2-methylpentanenitrile
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2-[(4-cyano-6-methyloctan-4-yl)diazenyl]-4-methyl-2-propylhexanenitrile
CID 19602172
3,5,5,8-tetramethyldecane
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3,6,6,8-tetramethylundecane
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2,3,6-trimethyloctan-3-ol
CID 122367206
3,6,7,8-tetramethyl-8-propan-2-ylundecane
CID 91132457
2-(hydroxymethyl)-2,5-dimethylhexanedinitrile
CID 102412006
3,7,7-trimethyl-6-(2-methylbutyl)decane
CID 90869140
ethane;3-methylpentylalumane
CID 174740596

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-propylheptanenitrile?
The IUPAC name of 2,5-dimethyl-2-propylheptanenitrile (CID 176966575) is 2,5-dimethyl-2-propylheptanenitrile.
What is the SMILES notation for 2,5-dimethyl-2-propylheptanenitrile?
The canonical SMILES for 2,5-dimethyl-2-propylheptanenitrile is CCCC(C)(C#N)CCC(C)CC.
What is the InChIKey of 2,5-dimethyl-2-propylheptanenitrile?
The InChIKey is FHPYWIQXOULXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-5-8-12(4,10-13)9-7-11(3)6-2/h11H,5-9H2,1-4H3.
What are the key properties of 2,5-dimethyl-2-propylheptanenitrile?
2,5-dimethyl-2-propylheptanenitrile has a molecular weight of 181.32 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-propylheptanenitrile is sourced from PubChem (CID 176966575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).