1,1,4,6-tetraisocyanatohexane

C10H10N4O4 — CID 152640510

IUPAC1,1,4,6-tetraisocyanatohexane
SMILESO=C=NCCC(CCC(N=C=O)N=C=O)N=C=O
InChIInChI=1S/C10H10N4O4/c15-5-11-4-3-9(12-6-16)1-2-10(13-7-17)14-8-18/h9-10H,1-4H2
InChIKeyZFLOAXJBTAIHPI-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.19
Rot. Bonds9

About 1,1,4,6-tetraisocyanatohexane

1,1,4,6-tetraisocyanatohexane (PubChem CID 152640510) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 1,1,4,6-tetraisocyanatohexane.

Molecular Properties

Compound Name1,1,4,6-tetraisocyanatohexane
PubChem CID152640510
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name1,1,4,6-tetraisocyanatohexane
SMILESO=C=NCCC(CCC(N=C=O)N=C=O)N=C=O
InChIInChI=1S/C10H10N4O4/c15-5-11-4-3-9(12-6-16)1-2-10(13-7-17)14-8-18/h9-10H,1-4H2
InChIKeyZFLOAXJBTAIHPI-UHFFFAOYSA-N
XLogP0.19
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.19
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'}

Analyze 1,1,4,6-tetraisocyanatohexane 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

1,1,5-triisocyanatopentane
CID 134346461
1,3-diisocyanatobutane
CID 22019922
1,3-diisocyanatopropane-1-thiol
CID 57115896
(7S)-1,7-diisocyanatoundecane
CID 89383286
5,9-diisocyanatononanoic acid
CID 88800623
4-isocyanatoheptane
CID 22102269
9,19-diisocyanatononadec-1-ene
CID 88776266
4-isocyanato-2-(isocyanatomethyl)butanenitrile
CID 102249720
5-isocyanatononane
CID 153403979
3-ethyl-1,5-diisocyanatopentane
CID 18990756
hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane
CID 173388637
1,1-diisocyanato-5-methylhexane
CID 141009823

Frequently Asked Questions

What is the IUPAC name of 1,1,4,6-tetraisocyanatohexane?
The IUPAC name of 1,1,4,6-tetraisocyanatohexane (CID 152640510) is 1,1,4,6-tetraisocyanatohexane.
What is the SMILES notation for 1,1,4,6-tetraisocyanatohexane?
The canonical SMILES for 1,1,4,6-tetraisocyanatohexane is O=C=NCCC(CCC(N=C=O)N=C=O)N=C=O.
What is the InChIKey of 1,1,4,6-tetraisocyanatohexane?
The InChIKey is ZFLOAXJBTAIHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c15-5-11-4-3-9(12-6-16)1-2-10(13-7-17)14-8-18/h9-10H,1-4H2.
What are the key properties of 1,1,4,6-tetraisocyanatohexane?
1,1,4,6-tetraisocyanatohexane has a molecular weight of 250.21 g/mol, XLogP of 0.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,6-tetraisocyanatohexane is sourced from PubChem (CID 152640510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).