2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile

C15H26N2O — CID 107404544

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile
SMILESCC1(O)CCCN(C2CCCCCC2C#N)CC1
InChIInChI=1S/C15H26N2O/c1-15(18)8-5-10-17(11-9-15)14-7-4-2-3-6-13(14)12-16/h13-14,18H,2-11H2,1H3
InChIKeyMUZGEHWSZQCXGU-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.70
Rot. Bonds1

About 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile

2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile (PubChem CID 107404544) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile
PubChem CID107404544
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile
SMILESCC1(O)CCCN(C2CCCCCC2C#N)CC1
InChIInChI=1S/C15H26N2O/c1-15(18)8-5-10-17(11-9-15)14-7-4-2-3-6-13(14)12-16/h13-14,18H,2-11H2,1H3
InChIKeyMUZGEHWSZQCXGU-UHFFFAOYSA-N
XLogP2.70
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile (CID 107404544) is 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile is CC1(O)CCCN(C2CCCCCC2C#N)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile?
The InChIKey is MUZGEHWSZQCXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-15(18)8-5-10-17(11-9-15)14-7-4-2-3-6-13(14)12-16/h13-14,18H,2-11H2,1H3.
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile?
2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile has a molecular weight of 250.39 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 107404544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).