1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane

C21H34N4O4 — CID 174832166

IUPAC1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
SMILESCCCCC.O=C=NC1CCC(N=C=O)CC1.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H10N2O2.C8H12N2O2.C5H12/c11-5-9-7-1-2-8(4-3-7)10-6-12;11-7-9-5-3-1-2-4-6-10-8-12;1-3-5-4-2/h7-8H,1-4H2;1-6H2;3-5H2,1-2H3
InChIKeyMMHNGJILTOJVBG-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.38
Rot. Bonds11

About 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane

1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane (PubChem CID 174832166) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane.

Molecular Properties

Compound Name1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
PubChem CID174832166
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
SMILESCCCCC.O=C=NC1CCC(N=C=O)CC1.O=C=NCCCCCCN=C=O
InChIInChI=1S/C8H10N2O2.C8H12N2O2.C5H12/c11-5-9-7-1-2-8(4-3-7)10-6-12;11-7-9-5-3-1-2-4-6-10-8-12;1-3-5-4-2/h7-8H,1-4H2;1-6H2;3-5H2,1-2H3
InChIKeyMMHNGJILTOJVBG-UHFFFAOYSA-N
XLogP4.38
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406
1-isocyanatodotriacontane
CID 87857577
1-hexyl-3,4-bis(8-isocyanatooctyl)-2-octylcyclohexane
CID 18533272
(1R,2R,3S,4S)-3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
CID 98048681
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1-isocyanatopentane;isocyanic acid
CID 88728305
1,1-dibutyl-4-isocyanatocyclohexane
CID 139909281
1,6-diisocyanatohexane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
CID 170852953
3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
CID 59381449
1-(9-isocyanatononyl)-1-pentylcyclohexane
CID 21257289

Frequently Asked Questions

What is the IUPAC name of 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane?
The IUPAC name of 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane (CID 174832166) is 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane.
What is the SMILES notation for 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane?
The canonical SMILES for 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane is CCCCC.O=C=NC1CCC(N=C=O)CC1.O=C=NCCCCCCN=C=O.
What is the InChIKey of 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane?
The InChIKey is MMHNGJILTOJVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.C8H12N2O2.C5H12/c11-5-9-7-1-2-8(4-3-7)10-6-12;11-7-9-5-3-1-2-4-6-10-8-12;1-3-5-4-2/h7-8H,1-4H2;1-6H2;3-5H2,1-2H3.
What are the key properties of 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane?
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane has a molecular weight of 406.53 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane is sourced from PubChem (CID 174832166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).