4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide

C9H10N2 — CID 89334840

IUPAC4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)C1=CC=C(C)CC1
InChIInChI=1S/C9H10N2/c1-7-2-4-8(5-3-7)9(11)6-10/h2,4,11H,3,5H2,1H3/b11-9+
InChIKeyYPPAYDDGFGGFBC-PKNBQFBNSA-N
MW146.19 g/mol
LogP2.20
Rot. Bonds1

About 4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide

4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide (PubChem CID 89334840) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide.

Molecular Properties

Compound Name4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide
PubChem CID89334840
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide
SMILES[H]/N=C(\C#N)C1=CC=C(C)CC1
InChIInChI=1S/C9H10N2/c1-7-2-4-8(5-3-7)9(11)6-10/h2,4,11H,3,5H2,1H3/b11-9+
InChIKeyYPPAYDDGFGGFBC-PKNBQFBNSA-N
XLogP2.20
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
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-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide?
The IUPAC name of 4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide (CID 89334840) is 4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide.
What is the SMILES notation for 4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide?
The canonical SMILES for 4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide is [H]/N=C(\C#N)C1=CC=C(C)CC1.
What is the InChIKey of 4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide?
The InChIKey is YPPAYDDGFGGFBC-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H10N2/c1-7-2-4-8(5-3-7)9(11)6-10/h2,4,11H,3,5H2,1H3/b11-9+.
What are the key properties of 4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide?
4-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide has a molecular weight of 146.19 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-methylcyclohexa-1,3-diene-1-carboximidoyl cyanide is sourced from PubChem (CID 89334840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).