1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane

C17H26N2O2 — CID 87630368

IUPAC1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane
SMILESCC(C)(C1CCC(N=C=O)CC1)C1CCCCC1N=C=O
InChIInChI=1S/C17H26N2O2/c1-17(2,13-7-9-14(10-8-13)18-11-20)15-5-3-4-6-16(15)19-12-21/h13-16H,3-10H2,1-2H3
InChIKeyWKNCWFCRADJXBK-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.80
Rot. Bonds4

About 1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane

1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane (PubChem CID 87630368) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane
PubChem CID87630368
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane
SMILESCC(C)(C1CCC(N=C=O)CC1)C1CCCCC1N=C=O
InChIInChI=1S/C17H26N2O2/c1-17(2,13-7-9-14(10-8-13)18-11-20)15-5-3-4-6-16(15)19-12-21/h13-16H,3-10H2,1-2H3
InChIKeyWKNCWFCRADJXBK-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane?
The IUPAC name of 1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane (CID 87630368) is 1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane.
What is the SMILES notation for 1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane?
The canonical SMILES for 1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane is CC(C)(C1CCC(N=C=O)CC1)C1CCCCC1N=C=O.
What is the InChIKey of 1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane?
The InChIKey is WKNCWFCRADJXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,13-7-9-14(10-8-13)18-11-20)15-5-3-4-6-16(15)19-12-21/h13-16H,3-10H2,1-2H3.
What are the key properties of 1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane?
1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane has a molecular weight of 290.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-[2-(4-isocyanatocyclohexyl)propan-2-yl]cyclohexane is sourced from PubChem (CID 87630368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).