1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane

C14H16N4O4 — CID 87844214

IUPAC1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1(CN=C=O)CCC(CN=C=O)(CN=C=O)CC1
InChIInChI=1S/C14H16N4O4/c19-9-15-5-13(6-16-10-20)1-2-14(4-3-13,7-17-11-21)8-18-12-22/h1-8H2
InChIKeyULTSQPDIICWVIY-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.88
Rot. Bonds8

About 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane

1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane (PubChem CID 87844214) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Name1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane
PubChem CID87844214
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1(CN=C=O)CCC(CN=C=O)(CN=C=O)CC1
InChIInChI=1S/C14H16N4O4/c19-9-15-5-13(6-16-10-20)1-2-14(4-3-13,7-17-11-21)8-18-12-22/h1-8H2
InChIKeyULTSQPDIICWVIY-UHFFFAOYSA-N
XLogP0.88
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.88
H-Bond Donors ≤ 50
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

1,1-bis(isocyanatomethyl)cyclobutane
CID 20575619
cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane
CID 87845812
1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane
CID 154237300
1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane
CID 19426414
1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one
CID 59169020
[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium
CID 174429912
1-(isocyanatomethyl)-1-isocyanocyclohexane
CID 141279304
3,3-bis(isocyanatomethyl)dithiane
CID 153316414
[1-(isocyanatomethyl)cyclopentyl]methoxymethylbenzene
CID 115045614
[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
CID 90964575
acetic acid;[1-(isocyanatomethyl)cyclohexyl]methylbenzene
CID 87059240
1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
CID 82087865

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane?
The IUPAC name of 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane (CID 87844214) is 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane.
What is the SMILES notation for 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane?
The canonical SMILES for 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane is O=C=NCC1(CN=C=O)CCC(CN=C=O)(CN=C=O)CC1.
What is the InChIKey of 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane?
The InChIKey is ULTSQPDIICWVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c19-9-15-5-13(6-16-10-20)1-2-14(4-3-13,7-17-11-21)8-18-12-22/h1-8H2.
What are the key properties of 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane?
1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane has a molecular weight of 304.31 g/mol, XLogP of 0.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 87844214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).