4-[(dimethylamino)methyl]-5-oxohexanenitrile

C9H16N2O — CID 12557874

IUPAC4-[(dimethylamino)methyl]-5-oxohexanenitrile
SMILESCC(=O)C(CCC#N)CN(C)C
InChIInChI=1S/C9H16N2O/c1-8(12)9(5-4-6-10)7-11(2)3/h9H,4-5,7H2,1-3H3
InChIKeyBLKRTGSUDRJCEH-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.06
Rot. Bonds5

About 4-[(dimethylamino)methyl]-5-oxohexanenitrile

4-[(dimethylamino)methyl]-5-oxohexanenitrile (PubChem CID 12557874) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-5-oxohexanenitrile.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-5-oxohexanenitrile
PubChem CID12557874
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-[(dimethylamino)methyl]-5-oxohexanenitrile
SMILESCC(=O)C(CCC#N)CN(C)C
InChIInChI=1S/C9H16N2O/c1-8(12)9(5-4-6-10)7-11(2)3/h9H,4-5,7H2,1-3H3
InChIKeyBLKRTGSUDRJCEH-UHFFFAOYSA-N
XLogP1.06
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-5-oxohexanenitrile?
The IUPAC name of 4-[(dimethylamino)methyl]-5-oxohexanenitrile (CID 12557874) is 4-[(dimethylamino)methyl]-5-oxohexanenitrile.
What is the SMILES notation for 4-[(dimethylamino)methyl]-5-oxohexanenitrile?
The canonical SMILES for 4-[(dimethylamino)methyl]-5-oxohexanenitrile is CC(=O)C(CCC#N)CN(C)C.
What is the InChIKey of 4-[(dimethylamino)methyl]-5-oxohexanenitrile?
The InChIKey is BLKRTGSUDRJCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(12)9(5-4-6-10)7-11(2)3/h9H,4-5,7H2,1-3H3.
What are the key properties of 4-[(dimethylamino)methyl]-5-oxohexanenitrile?
4-[(dimethylamino)methyl]-5-oxohexanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-5-oxohexanenitrile is sourced from PubChem (CID 12557874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).