3-oxo-4-propylheptanenitrile

C10H17NO — CID 82984495

IUPAC3-oxo-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)CC#N
InChIInChI=1S/C10H17NO/c1-3-5-9(6-4-2)10(12)7-8-11/h9H,3-7H2,1-2H3
InChIKeyCZBGMHGMJVJHAN-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.69
Rot. Bonds6

About 3-oxo-4-propylheptanenitrile

3-oxo-4-propylheptanenitrile (PubChem CID 82984495) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-oxo-4-propylheptanenitrile.

Molecular Properties

Compound Name3-oxo-4-propylheptanenitrile
PubChem CID82984495
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-oxo-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)CC#N
InChIInChI=1S/C10H17NO/c1-3-5-9(6-4-2)10(12)7-8-11/h9H,3-7H2,1-2H3
InChIKeyCZBGMHGMJVJHAN-UHFFFAOYSA-N
XLogP2.69
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-propylheptanenitrile?
The IUPAC name of 3-oxo-4-propylheptanenitrile (CID 82984495) is 3-oxo-4-propylheptanenitrile.
What is the SMILES notation for 3-oxo-4-propylheptanenitrile?
The canonical SMILES for 3-oxo-4-propylheptanenitrile is CCCC(CCC)C(=O)CC#N.
What is the InChIKey of 3-oxo-4-propylheptanenitrile?
The InChIKey is CZBGMHGMJVJHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-5-9(6-4-2)10(12)7-8-11/h9H,3-7H2,1-2H3.
What are the key properties of 3-oxo-4-propylheptanenitrile?
3-oxo-4-propylheptanenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-propylheptanenitrile is sourced from PubChem (CID 82984495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).