1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane

C12H18N2 — CID 54146552

IUPAC1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane
SMILES[C-]#[N+]C1(C)CCC(C(C)(C)[N+]#[C-])CC1
InChIInChI=1S/C12H18N2/c1-11(2,13-4)10-6-8-12(3,14-5)9-7-10/h10H,6-9H2,1-3H3
InChIKeyOEUHKBMIIZTRLT-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.55
Rot. Bonds1

About 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane

1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane (PubChem CID 54146552) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane.

Molecular Properties

Compound Name1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane
PubChem CID54146552
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane
SMILES[C-]#[N+]C1(C)CCC(C(C)(C)[N+]#[C-])CC1
InChIInChI=1S/C12H18N2/c1-11(2,13-4)10-6-8-12(3,14-5)9-7-10/h10H,6-9H2,1-3H3
InChIKeyOEUHKBMIIZTRLT-UHFFFAOYSA-N
XLogP3.55
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane?
The IUPAC name of 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane (CID 54146552) is 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane.
What is the SMILES notation for 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane?
The canonical SMILES for 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane is [C-]#[N+]C1(C)CCC(C(C)(C)[N+]#[C-])CC1.
What is the InChIKey of 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane?
The InChIKey is OEUHKBMIIZTRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-11(2,13-4)10-6-8-12(3,14-5)9-7-10/h10H,6-9H2,1-3H3.
What are the key properties of 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane?
1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane has a molecular weight of 190.29 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-(2-isocyanopropan-2-yl)-1-methylcyclohexane is sourced from PubChem (CID 54146552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).