4-(hydroxymethyl)naphthalene-1-carbonitrile

C12H9NO — CID 10103838

IUPAC4-(hydroxymethyl)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(CO)c2ccccc12
InChIInChI=1S/C12H9NO/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6,14H,8H2
InChIKeyPZKDOSHWQBLVJW-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.20
Rot. Bonds1

About 4-(hydroxymethyl)naphthalene-1-carbonitrile

4-(hydroxymethyl)naphthalene-1-carbonitrile (PubChem CID 10103838) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-(hydroxymethyl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(hydroxymethyl)naphthalene-1-carbonitrile
PubChem CID10103838
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name4-(hydroxymethyl)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(CO)c2ccccc12
InChIInChI=1S/C12H9NO/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6,14H,8H2
InChIKeyPZKDOSHWQBLVJW-UHFFFAOYSA-N
XLogP2.20
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)naphthalene-1-carbonitrile?
The IUPAC name of 4-(hydroxymethyl)naphthalene-1-carbonitrile (CID 10103838) is 4-(hydroxymethyl)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(hydroxymethyl)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(hydroxymethyl)naphthalene-1-carbonitrile is N#Cc1ccc(CO)c2ccccc12.
What is the InChIKey of 4-(hydroxymethyl)naphthalene-1-carbonitrile?
The InChIKey is PZKDOSHWQBLVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6,14H,8H2.
What are the key properties of 4-(hydroxymethyl)naphthalene-1-carbonitrile?
4-(hydroxymethyl)naphthalene-1-carbonitrile has a molecular weight of 183.21 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)naphthalene-1-carbonitrile is sourced from PubChem (CID 10103838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).