5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile

C12H22N2O — CID 107404558

IUPAC5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile
SMILESCC1(O)CCCN(CCCCC#N)CC1
InChIInChI=1S/C12H22N2O/c1-12(15)6-5-10-14(11-7-12)9-4-2-3-8-13/h15H,2-7,9-11H2,1H3
InChIKeyDQQKRFBBTYASTP-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.92
Rot. Bonds4

About 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile

5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile (PubChem CID 107404558) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile.

Molecular Properties

Compound Name5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile
PubChem CID107404558
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile
SMILESCC1(O)CCCN(CCCCC#N)CC1
InChIInChI=1S/C12H22N2O/c1-12(15)6-5-10-14(11-7-12)9-4-2-3-8-13/h15H,2-7,9-11H2,1H3
InChIKeyDQQKRFBBTYASTP-UHFFFAOYSA-N
XLogP1.92
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile?
The IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile (CID 107404558) is 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile.
What is the SMILES notation for 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile?
The canonical SMILES for 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile is CC1(O)CCCN(CCCCC#N)CC1.
What is the InChIKey of 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile?
The InChIKey is DQQKRFBBTYASTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(15)6-5-10-14(11-7-12)9-4-2-3-8-13/h15H,2-7,9-11H2,1H3.
What are the key properties of 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile?
5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile has a molecular weight of 210.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile is sourced from PubChem (CID 107404558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).