1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile

C15H20N2O — CID 104823982

IUPAC1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCCCCC2)cn1
InChIInChI=1S/C15H20N2O/c1-12-6-7-13(10-17-12)14(18)15(11-16)8-4-2-3-5-9-15/h6-7,10,14,18H,2-5,8-9H2,1H3
InChIKeyHRQRXIGGVGGSOK-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.29
Rot. Bonds2

About 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile

1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile (PubChem CID 104823982) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile
PubChem CID104823982
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCCCCC2)cn1
InChIInChI=1S/C15H20N2O/c1-12-6-7-13(10-17-12)14(18)15(11-16)8-4-2-3-5-9-15/h6-7,10,14,18H,2-5,8-9H2,1H3
InChIKeyHRQRXIGGVGGSOK-UHFFFAOYSA-N
XLogP3.29
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy(pyridin-3-yl)methyl]cyclooctane-1-carbonitrile
CID 80604094
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 105403965
1-[(4-ethoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79130086
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710
1-[hydroxy-(2-methylpyrimidin-4-yl)methyl]cycloheptane-1-carbonitrile
CID 115529974
1-[hydroxy-(5-methyl-2-pyridinyl)methyl]cyclobutane-1-carbonitrile
CID 81319128
1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79137499
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
1-[hydroxy(naphthalen-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136807

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile (CID 104823982) is 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile is Cc1ccc(C(O)C2(C#N)CCCCCC2)cn1.
What is the InChIKey of 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is HRQRXIGGVGGSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-6-7-13(10-17-12)14(18)15(11-16)8-4-2-3-5-9-15/h6-7,10,14,18H,2-5,8-9H2,1H3.
What are the key properties of 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile?
1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(6-methyl-3-pyridinyl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 104823982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).