6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol

C15H18N2O5 — CID 54009647

IUPAC6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol
SMILESO=C=NC(N=C=O)c1ccccc1CCCCCC(O)(O)O
InChIInChI=1S/C15H18N2O5/c18-10-16-14(17-11-19)13-8-4-3-7-12(13)6-2-1-5-9-15(20,21)22/h3-4,7-8,14,20-22H,1-2,5-6,9H2
InChIKeyKRJWUSSFNDFHGY-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.09
Rot. Bonds9

About 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol

6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol (PubChem CID 54009647) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol.

Molecular Properties

Compound Name6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol
PubChem CID54009647
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol
SMILESO=C=NC(N=C=O)c1ccccc1CCCCCC(O)(O)O
InChIInChI=1S/C15H18N2O5/c18-10-16-14(17-11-19)13-8-4-3-7-12(13)6-2-1-5-9-15(20,21)22/h3-4,7-8,14,20-22H,1-2,5-6,9H2
InChIKeyKRJWUSSFNDFHGY-UHFFFAOYSA-N
XLogP1.09
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol?
The IUPAC name of 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol (CID 54009647) is 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol.
What is the SMILES notation for 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol?
The canonical SMILES for 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol is O=C=NC(N=C=O)c1ccccc1CCCCCC(O)(O)O.
What is the InChIKey of 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol?
The InChIKey is KRJWUSSFNDFHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-10-16-14(17-11-19)13-8-4-3-7-12(13)6-2-1-5-9-15(20,21)22/h3-4,7-8,14,20-22H,1-2,5-6,9H2.
What are the key properties of 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol?
6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol has a molecular weight of 306.32 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diisocyanatomethyl)phenyl]hexane-1,1,1-triol is sourced from PubChem (CID 54009647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).