1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

C19H25NO — CID 79124090

IUPAC1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)C2CCCCCC2)CCCc2ccccc21
InChIInChI=1S/C19H25NO/c20-14-19(18(21)16-9-3-1-2-4-10-16)13-7-11-15-8-5-6-12-17(15)19/h5-6,8,12,16,18,21H,1-4,7,9-11,13H2
InChIKeyIXZMZBRBORBKFS-UHFFFAOYSA-N
MW283.41 g/mol
LogP4.12
Rot. Bonds2

About 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 79124090) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID79124090
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)C2CCCCCC2)CCCc2ccccc21
InChIInChI=1S/C19H25NO/c20-14-19(18(21)16-9-3-1-2-4-10-16)13-7-11-15-8-5-6-12-17(15)19/h5-6,8,12,16,18,21H,1-4,7,9-11,13H2
InChIKeyIXZMZBRBORBKFS-UHFFFAOYSA-N
XLogP4.12
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 79124090) is 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is N#CC1(C(O)C2CCCCCC2)CCCc2ccccc21.
What is the InChIKey of 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is IXZMZBRBORBKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c20-14-19(18(21)16-9-3-1-2-4-10-16)13-7-11-15-8-5-6-12-17(15)19/h5-6,8,12,16,18,21H,1-4,7,9-11,13H2.
What are the key properties of 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 283.41 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 79124090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).