3-hydroxy-2,3-dimethylheptanenitrile

C9H17NO — CID 11435066

IUPAC3-hydroxy-2,3-dimethylheptanenitrile
SMILESCCCCC(C)(O)C(C)C#N
InChIInChI=1S/C9H17NO/c1-4-5-6-9(3,11)8(2)7-10/h8,11H,4-6H2,1-3H3
InChIKeyIPAGSNRYZMHQTI-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.09
Rot. Bonds4

About 3-hydroxy-2,3-dimethylheptanenitrile

3-hydroxy-2,3-dimethylheptanenitrile (PubChem CID 11435066) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-hydroxy-2,3-dimethylheptanenitrile.

Molecular Properties

Compound Name3-hydroxy-2,3-dimethylheptanenitrile
PubChem CID11435066
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-hydroxy-2,3-dimethylheptanenitrile
SMILESCCCCC(C)(O)C(C)C#N
InChIInChI=1S/C9H17NO/c1-4-5-6-9(3,11)8(2)7-10/h8,11H,4-6H2,1-3H3
InChIKeyIPAGSNRYZMHQTI-UHFFFAOYSA-N
XLogP2.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,3-dimethylheptanenitrile?
The IUPAC name of 3-hydroxy-2,3-dimethylheptanenitrile (CID 11435066) is 3-hydroxy-2,3-dimethylheptanenitrile.
What is the SMILES notation for 3-hydroxy-2,3-dimethylheptanenitrile?
The canonical SMILES for 3-hydroxy-2,3-dimethylheptanenitrile is CCCCC(C)(O)C(C)C#N.
What is the InChIKey of 3-hydroxy-2,3-dimethylheptanenitrile?
The InChIKey is IPAGSNRYZMHQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-5-6-9(3,11)8(2)7-10/h8,11H,4-6H2,1-3H3.
What are the key properties of 3-hydroxy-2,3-dimethylheptanenitrile?
3-hydroxy-2,3-dimethylheptanenitrile has a molecular weight of 155.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,3-dimethylheptanenitrile is sourced from PubChem (CID 11435066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).