2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid

C12H16N2O5 — CID 175313364

IUPAC2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid
SMILESN=C=O.N=C=O.OCC(CO)(CO)c1ccccc1
InChIInChI=1S/C10H14O3.2CHNO/c11-6-10(7-12,8-13)9-4-2-1-3-5-9;2*2-1-3/h1-5,11-13H,6-8H2;2*2H
InChIKeyWZJBLFKZWFBEHU-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.30
Rot. Bonds4

About 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid

2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid (PubChem CID 175313364) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid
PubChem CID175313364
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid
SMILESN=C=O.N=C=O.OCC(CO)(CO)c1ccccc1
InChIInChI=1S/C10H14O3.2CHNO/c11-6-10(7-12,8-13)9-4-2-1-3-5-9;2*2-1-3/h1-5,11-13H,6-8H2;2*2H
InChIKeyWZJBLFKZWFBEHU-UHFFFAOYSA-N
XLogP-0.30
TPSA142.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid 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

diphenylmethanediamine;isocyanic acid
CID 88520977
2-butyl-2-phenylpropane-1,3-diol
CID 79449681
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;isocyanic acid;methanol;toluene
CID 173305735
2-(3-ethylsulfonylpropyl)-2-phenylpropane-1,3-diol
CID 79449954
2-(1,3-dioxolan-2-ylmethyl)-2-phenylpropane-1,3-diol
CID 166174488
2-(methylaminomethyl)-2-phenylbutan-1-ol
CID 13463568
2-(4-methylpentyl)-2-phenylpropane-1,3-diol
CID 83168289
2-phenyl-2-(thiophen-2-ylmethyl)propane-1,3-diol
CID 79450575
isocyanic acid;3-phenylpropan-1-ol
CID 174947619
2-(aminomethyl)-4-methyl-2-phenylpentan-1-ol
CID 106508028
2-(2-tert-butylsulfanylethyl)-2-phenylpropane-1,3-diol
CID 114271574
4-amino-2-ethyl-2-phenylbutan-1-ol;ethane
CID 143493864

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid?
The IUPAC name of 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid (CID 175313364) is 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid?
The canonical SMILES for 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid is N=C=O.N=C=O.OCC(CO)(CO)c1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid?
The InChIKey is WZJBLFKZWFBEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.2CHNO/c11-6-10(7-12,8-13)9-4-2-1-3-5-9;2*2-1-3/h1-5,11-13H,6-8H2;2*2H.
What are the key properties of 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid?
2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid has a molecular weight of 268.27 g/mol, XLogP of -0.30, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-phenylpropane-1,3-diol;isocyanic acid is sourced from PubChem (CID 175313364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).