1-(isocyanomethyl)-4-methylidenecyclohexane

C9H13N — CID 90804335

IUPAC1-(isocyanomethyl)-4-methylidenecyclohexane
SMILES[C-]#[N+]CC1CCC(=C)CC1
InChIInChI=1S/C9H13N/c1-8-3-5-9(6-4-8)7-10-2/h9H,1,3-7H2
InChIKeyRARVSFXBHIMRGX-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.65
Rot. Bonds1

About 1-(isocyanomethyl)-4-methylidenecyclohexane

1-(isocyanomethyl)-4-methylidenecyclohexane (PubChem CID 90804335) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 1-(isocyanomethyl)-4-methylidenecyclohexane.

Molecular Properties

Compound Name1-(isocyanomethyl)-4-methylidenecyclohexane
PubChem CID90804335
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name1-(isocyanomethyl)-4-methylidenecyclohexane
SMILES[C-]#[N+]CC1CCC(=C)CC1
InChIInChI=1S/C9H13N/c1-8-3-5-9(6-4-8)7-10-2/h9H,1,3-7H2
InChIKeyRARVSFXBHIMRGX-UHFFFAOYSA-N
XLogP2.65
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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

N,N-dimethyl-1-(2-methylidenecyclohexyl)methanamine
CID 11396004
(4-Methylidenecyclohexyl)methanamine
CID 21039784
(2-Methylidenecyclohexyl)methanamine
CID 58247550
5-Isocyano-1,3-dimethyl-2-methylidenecyclohexane
CID 90907652
1-(Isocyanomethyl)-3-methylidenecyclohexane
CID 91204062
4-Isocyano-2-methyl-1-methylidenecyclohexane
CID 91354970
1-(3-Methylidenecyclohexyl)methanamine
CID 91372115
1-(4-Methylidenecyclohexyl)ethyl-methylidyneazanium
CID 123218456
Trimethyl-[(2-methylidenecyclohexyl)methyl]azanium
CID 14469944
[(1R)-3-methylidenecyclohexyl]methanamine
CID 101199299
[(1S)-3-methylidenecyclohexyl]methanamine
CID 101199300
N,N-dimethyl-1-[(1R)-2-methylidenecyclohexyl]methanamine
CID 102466396

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethyl)-4-methylidenecyclohexane?
The IUPAC name of 1-(isocyanomethyl)-4-methylidenecyclohexane (CID 90804335) is 1-(isocyanomethyl)-4-methylidenecyclohexane.
What is the SMILES notation for 1-(isocyanomethyl)-4-methylidenecyclohexane?
The canonical SMILES for 1-(isocyanomethyl)-4-methylidenecyclohexane is [C-]#[N+]CC1CCC(=C)CC1.
What is the InChIKey of 1-(isocyanomethyl)-4-methylidenecyclohexane?
The InChIKey is RARVSFXBHIMRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-8-3-5-9(6-4-8)7-10-2/h9H,1,3-7H2.
What are the key properties of 1-(isocyanomethyl)-4-methylidenecyclohexane?
1-(isocyanomethyl)-4-methylidenecyclohexane has a molecular weight of 135.21 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethyl)-4-methylidenecyclohexane is sourced from PubChem (CID 90804335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).