5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile

C10H11NO — CID 142264657

IUPAC5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC1(CO)C=CC=C(C#N)C=C1
InChIInChI=1S/C10H11NO/c1-10(8-12)5-2-3-9(7-11)4-6-10/h2-6,12H,8H2,1H3
InChIKeyNJTVHVPVKJHCKI-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.56
Rot. Bonds1

About 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile

5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile (PubChem CID 142264657) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile
PubChem CID142264657
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile
SMILESCC1(CO)C=CC=C(C#N)C=C1
InChIInChI=1S/C10H11NO/c1-10(8-12)5-2-3-9(7-11)4-6-10/h2-6,12H,8H2,1H3
InChIKeyNJTVHVPVKJHCKI-UHFFFAOYSA-N
XLogP1.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile (CID 142264657) is 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile is CC1(CO)C=CC=C(C#N)C=C1.
What is the InChIKey of 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile?
The InChIKey is NJTVHVPVKJHCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-10(8-12)5-2-3-9(7-11)4-6-10/h2-6,12H,8H2,1H3.
What are the key properties of 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile?
5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile has a molecular weight of 161.20 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-5-methylcyclohepta-1,3,6-triene-1-carbonitrile is sourced from PubChem (CID 142264657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).