4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile

C13H18N2 — CID 169113940

IUPAC4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile
SMILESC/C(=N\CC(C)C)C1=CC=C(C#N)CC1
InChIInChI=1S/C13H18N2/c1-10(2)9-15-11(3)13-6-4-12(8-14)5-7-13/h4,6,10H,5,7,9H2,1-3H3/b15-11+
InChIKeyOUEUFIMLHUWQSW-RVDMUPIBSA-N
MW202.30 g/mol
LogP3.27
Rot. Bonds3

About 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile

4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 169113940) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile
PubChem CID169113940
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile
SMILESC/C(=N\CC(C)C)C1=CC=C(C#N)CC1
InChIInChI=1S/C13H18N2/c1-10(2)9-15-11(3)13-6-4-12(8-14)5-7-13/h4,6,10H,5,7,9H2,1-3H3/b15-11+
InChIKeyOUEUFIMLHUWQSW-RVDMUPIBSA-N
XLogP3.27
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile (CID 169113940) is 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile is C/C(=N\CC(C)C)C1=CC=C(C#N)CC1.
What is the InChIKey of 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is OUEUFIMLHUWQSW-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H18N2/c1-10(2)9-15-11(3)13-6-4-12(8-14)5-7-13/h4,6,10H,5,7,9H2,1-3H3/b15-11+.
What are the key properties of 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile?
4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 202.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 169113940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).