2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene

C14H18N2O6 — CID 88619906

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.OCC(CO)(CO)CO
InChIInChI=1S/C9H6N2O2.C5H12O4/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;6-1-5(2-7,3-8)4-9/h2-4H,1H3;6-9H,1-4H2
InChIKeyMBUCSPSZEPRLOB-UHFFFAOYSA-N
MW310.31 g/mol
LogP-0.13
Rot. Bonds6

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene

2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene (PubChem CID 88619906) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
PubChem CID88619906
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.OCC(CO)(CO)CO
InChIInChI=1S/C9H6N2O2.C5H12O4/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;6-1-5(2-7,3-8)4-9/h2-4H,1H3;6-9H,1-4H2
InChIKeyMBUCSPSZEPRLOB-UHFFFAOYSA-N
XLogP-0.13
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene (CID 88619906) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene is Cc1ccc(N=C=O)cc1N=C=O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene?
The InChIKey is MBUCSPSZEPRLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C5H12O4/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;6-1-5(2-7,3-8)4-9/h2-4H,1H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene?
2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene has a molecular weight of 310.31 g/mol, XLogP of -0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene is sourced from PubChem (CID 88619906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).