5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile

C10H10N2 — CID 166891236

IUPAC5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC=C(CC#N)CC1C#N
InChIInChI=1S/C10H10N2/c1-8-2-3-9(4-5-11)6-10(8)7-12/h2-3,10H,4,6H2,1H3
InChIKeyLDYZXXYJNPGJCB-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.32
Rot. Bonds1

About 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile

5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 166891236) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID166891236
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC=C(CC#N)CC1C#N
InChIInChI=1S/C10H10N2/c1-8-2-3-9(4-5-11)6-10(8)7-12/h2-3,10H,4,6H2,1H3
InChIKeyLDYZXXYJNPGJCB-UHFFFAOYSA-N
XLogP2.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile (CID 166891236) is 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile is CC1=CC=C(CC#N)CC1C#N.
What is the InChIKey of 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is LDYZXXYJNPGJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c1-8-2-3-9(4-5-11)6-10(8)7-12/h2-3,10H,4,6H2,1H3.
What are the key properties of 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile?
5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 158.20 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-2-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 166891236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).