4-isocyano-2-methyl-1-methylidenecyclohexane

C9H13N — CID 91354970

IUPAC4-isocyano-2-methyl-1-methylidenecyclohexane
SMILES[C-]#[N+]C1CCC(=C)C(C)C1
InChIInChI=1S/C9H13N/c1-7-4-5-9(10-3)6-8(7)2/h8-9H,1,4-6H2,2H3
InChIKeyGXMDBCCDZITGHE-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.65
Rot. Bonds

About 4-isocyano-2-methyl-1-methylidenecyclohexane

4-isocyano-2-methyl-1-methylidenecyclohexane (PubChem CID 91354970) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4-isocyano-2-methyl-1-methylidenecyclohexane.

Molecular Properties

Compound Name4-isocyano-2-methyl-1-methylidenecyclohexane
PubChem CID91354970
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4-isocyano-2-methyl-1-methylidenecyclohexane
SMILES[C-]#[N+]C1CCC(=C)C(C)C1
InChIInChI=1S/C9H13N/c1-7-4-5-9(10-3)6-8(7)2/h8-9H,1,4-6H2,2H3
InChIKeyGXMDBCCDZITGHE-UHFFFAOYSA-N
XLogP2.65
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Isocyano-1-methylidene-4-(trifluoromethyl)cyclohexane
CID 91329109
1-(Isocyanomethyl)-4-methylidenecyclohexane
CID 90804335
5-Isocyano-1,3-dimethyl-2-methylidenecyclohexane
CID 90907652
1-(Isocyanomethyl)-3-methylidenecyclohexane
CID 91204062
1-(4-Methylidenecyclohexyl)ethyl-methylidyneazanium
CID 123218456
(1R)-3-methyl-5-methylidenecyclohexan-1-amine
CID 163677640
Methyl-[1-(3-methylidenecyclohexyl)ethyl]azanide
CID 90876385
methyl-[(1R)-1-(3-methylidenecyclohexyl)propyl]azanide
CID 91383167
3-Methyl-5-methylidenecyclohexan-1-amine
CID 144660079

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2-methyl-1-methylidenecyclohexane?
The IUPAC name of 4-isocyano-2-methyl-1-methylidenecyclohexane (CID 91354970) is 4-isocyano-2-methyl-1-methylidenecyclohexane.
What is the SMILES notation for 4-isocyano-2-methyl-1-methylidenecyclohexane?
The canonical SMILES for 4-isocyano-2-methyl-1-methylidenecyclohexane is [C-]#[N+]C1CCC(=C)C(C)C1.
What is the InChIKey of 4-isocyano-2-methyl-1-methylidenecyclohexane?
The InChIKey is GXMDBCCDZITGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-4-5-9(10-3)6-8(7)2/h8-9H,1,4-6H2,2H3.
What are the key properties of 4-isocyano-2-methyl-1-methylidenecyclohexane?
4-isocyano-2-methyl-1-methylidenecyclohexane has a molecular weight of 135.21 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2-methyl-1-methylidenecyclohexane is sourced from PubChem (CID 91354970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).