isocyanato-(2-isocyanatophenyl)methanol

C9H6N2O3 — CID 87204791

IUPACisocyanato-(2-isocyanatophenyl)methanol
SMILESO=C=Nc1ccccc1C(O)N=C=O
InChIInChI=1S/C9H6N2O3/c12-5-10-8-4-2-1-3-7(8)9(14)11-6-13/h1-4,9,14H
InChIKeySDGXWQDOJRAYLA-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.98
Rot. Bonds3

About isocyanato-(2-isocyanatophenyl)methanol

isocyanato-(2-isocyanatophenyl)methanol (PubChem CID 87204791) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is isocyanato-(2-isocyanatophenyl)methanol.

Molecular Properties

Compound Nameisocyanato-(2-isocyanatophenyl)methanol
PubChem CID87204791
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Nameisocyanato-(2-isocyanatophenyl)methanol
SMILESO=C=Nc1ccccc1C(O)N=C=O
InChIInChI=1S/C9H6N2O3/c12-5-10-8-4-2-1-3-7(8)9(14)11-6-13/h1-4,9,14H
InChIKeySDGXWQDOJRAYLA-UHFFFAOYSA-N
XLogP0.98
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 isocyanato-(2-isocyanatophenyl)methanol?
The IUPAC name of isocyanato-(2-isocyanatophenyl)methanol (CID 87204791) is isocyanato-(2-isocyanatophenyl)methanol.
What is the SMILES notation for isocyanato-(2-isocyanatophenyl)methanol?
The canonical SMILES for isocyanato-(2-isocyanatophenyl)methanol is O=C=Nc1ccccc1C(O)N=C=O.
What is the InChIKey of isocyanato-(2-isocyanatophenyl)methanol?
The InChIKey is SDGXWQDOJRAYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-5-10-8-4-2-1-3-7(8)9(14)11-6-13/h1-4,9,14H.
What are the key properties of isocyanato-(2-isocyanatophenyl)methanol?
isocyanato-(2-isocyanatophenyl)methanol has a molecular weight of 190.16 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanato-(2-isocyanatophenyl)methanol is sourced from PubChem (CID 87204791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).