2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol

C15H20N2O4 — CID 161059816

IUPAC2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
SMILESCc1ccc(N=C=O)cc1N=C=O.OCCCCCCO
InChIInChI=1S/C9H6N2O2.C6H14O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;7-5-3-1-2-4-6-8/h2-4H,1H3;7-8H,1-6H2
InChIKeyUDGDCXFNFXLHGN-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.46
Rot. Bonds7

About 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol

2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol (PubChem CID 161059816) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
PubChem CID161059816
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
SMILESCc1ccc(N=C=O)cc1N=C=O.OCCCCCCO
InChIInChI=1S/C9H6N2O2.C6H14O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;7-5-3-1-2-4-6-8/h2-4H,1H3;7-8H,1-6H2
InChIKeyUDGDCXFNFXLHGN-UHFFFAOYSA-N
XLogP2.46
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol
CID 86733594
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
CID 88619906
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene
CID 18769692
carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene
CID 175300596
2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene
CID 170852790
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
CID 22760842
2,4-diisocyanato-1-methylbenzene;methylideneurea
CID 160514739
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;2-hydroxyethyl prop-2-enoate
CID 87603681

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol (CID 161059816) is 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol is Cc1ccc(N=C=O)cc1N=C=O.OCCCCCCO.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol?
The InChIKey is UDGDCXFNFXLHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C6H14O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;7-5-3-1-2-4-6-8/h2-4H,1H3;7-8H,1-6H2.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol?
2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol has a molecular weight of 292.34 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol is sourced from PubChem (CID 161059816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).