1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane

C17H26N2O2 — CID 22491444

IUPAC1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane
SMILESCC1CCC(CC2(N=C=O)CCC(C)CC2)(N=C=O)CC1
InChIInChI=1S/C17H26N2O2/c1-14-3-7-16(8-4-14,18-12-20)11-17(19-13-21)9-5-15(2)6-10-17/h14-15H,3-11H2,1-2H3
InChIKeyNJIZZWVRPVXWAH-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.95
Rot. Bonds4

About 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane

1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane (PubChem CID 22491444) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane
PubChem CID22491444
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane
SMILESCC1CCC(CC2(N=C=O)CCC(C)CC2)(N=C=O)CC1
InChIInChI=1S/C17H26N2O2/c1-14-3-7-16(8-4-14,18-12-20)11-17(19-13-21)9-5-15(2)6-10-17/h14-15H,3-11H2,1-2H3
InChIKeyNJIZZWVRPVXWAH-UHFFFAOYSA-N
XLogP3.95
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane?
The IUPAC name of 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane (CID 22491444) is 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane.
What is the SMILES notation for 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane?
The canonical SMILES for 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane is CC1CCC(CC2(N=C=O)CCC(C)CC2)(N=C=O)CC1.
What is the InChIKey of 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane?
The InChIKey is NJIZZWVRPVXWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-3-7-16(8-4-14,18-12-20)11-17(19-13-21)9-5-15(2)6-10-17/h14-15H,3-11H2,1-2H3.
What are the key properties of 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane?
1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane has a molecular weight of 290.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane is sourced from PubChem (CID 22491444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).