3-methyl-3-propan-2-ylheptanenitrile

C11H21N — CID 170848821

IUPAC3-methyl-3-propan-2-ylheptanenitrile
SMILESCCCCC(C)(CC#N)C(C)C
InChIInChI=1S/C11H21N/c1-5-6-7-11(4,8-9-12)10(2)3/h10H,5-8H2,1-4H3
InChIKeyKAGJIKIIARMELJ-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.75
Rot. Bonds5

About 3-methyl-3-propan-2-ylheptanenitrile

3-methyl-3-propan-2-ylheptanenitrile (PubChem CID 170848821) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 3-methyl-3-propan-2-ylheptanenitrile.

Molecular Properties

Compound Name3-methyl-3-propan-2-ylheptanenitrile
PubChem CID170848821
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name3-methyl-3-propan-2-ylheptanenitrile
SMILESCCCCC(C)(CC#N)C(C)C
InChIInChI=1S/C11H21N/c1-5-6-7-11(4,8-9-12)10(2)3/h10H,5-8H2,1-4H3
InChIKeyKAGJIKIIARMELJ-UHFFFAOYSA-N
XLogP3.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-propan-2-ylheptanenitrile?
The IUPAC name of 3-methyl-3-propan-2-ylheptanenitrile (CID 170848821) is 3-methyl-3-propan-2-ylheptanenitrile.
What is the SMILES notation for 3-methyl-3-propan-2-ylheptanenitrile?
The canonical SMILES for 3-methyl-3-propan-2-ylheptanenitrile is CCCCC(C)(CC#N)C(C)C.
What is the InChIKey of 3-methyl-3-propan-2-ylheptanenitrile?
The InChIKey is KAGJIKIIARMELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-5-6-7-11(4,8-9-12)10(2)3/h10H,5-8H2,1-4H3.
What are the key properties of 3-methyl-3-propan-2-ylheptanenitrile?
3-methyl-3-propan-2-ylheptanenitrile has a molecular weight of 167.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propan-2-ylheptanenitrile is sourced from PubChem (CID 170848821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).