1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid

C17H24N4O4 — CID 87209238

IUPAC1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid
SMILESN=C=O.N=C=O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.2CHNO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;2*2-1-3/h12-15H,1-9H2;2*2H
InChIKeyBNMISZGDDAGZNH-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.97
Rot. Bonds4

About 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid

1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid (PubChem CID 87209238) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid
PubChem CID87209238
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid
SMILESN=C=O.N=C=O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.2CHNO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;2*2-1-3/h12-15H,1-9H2;2*2H
InChIKeyBNMISZGDDAGZNH-UHFFFAOYSA-N
XLogP2.97
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Hydrogenated mdi
CID 21202
4-[(4,4-Diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane
CID 10132250
trans-4-Isocyanato dicyclohexylmethane
CID 57747517
1-Isocyanato-4-((4-isocyanatocyclohexyl)methyl)-2-methylcyclohexane
CID 3021828
1-Isocyanato-2-[(4-isocyanatocyclohexyl)methyl]cyclohexane
CID 14598537
1,1'-Methylenebis(2-isocyanatocyclohexane)
CID 22719335
2-Ethyl-4-[(3-ethyl-4-isocyanatocyclohexyl)methyl]-1-isocyanatocyclohexane
CID 17774629
2-[(4,4-Diisocyanatocyclohexyl)methyl]-1,1-diisocyanatocyclohexane
CID 17801322
1,1-Diisocyanatocyclohexane;1-isocyanato-2-[(4-isocyanatocyclohexyl)methyl]cyclohexane
CID 17911973
1,6-Diisocyanatohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
CID 18000599
1,4-Diisocyanatobutane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
CID 18364467
1,4-Diisocyanatocyclohexane;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
CID 18508442

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid?
The IUPAC name of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid (CID 87209238) is 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid is N=C=O.N=C=O.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid?
The InChIKey is BNMISZGDDAGZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.2CHNO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;2*2-1-3/h12-15H,1-9H2;2*2H.
What are the key properties of 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid?
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid has a molecular weight of 348.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid is sourced from PubChem (CID 87209238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).