4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol

C13H14N2O4 — CID 88842533

IUPAC4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol
SMILESO=C=NC(N=C=O)c1ccccc1CCCC(O)O
InChIInChI=1S/C13H14N2O4/c16-8-14-13(15-9-17)11-6-2-1-4-10(11)5-3-7-12(18)19/h1-2,4,6,12-13,18-19H,3,5,7H2
InChIKeyAXGYAQDUTDBCIJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.99
Rot. Bonds7

About 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol

4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol (PubChem CID 88842533) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol.

Molecular Properties

Compound Name4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol
PubChem CID88842533
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol
SMILESO=C=NC(N=C=O)c1ccccc1CCCC(O)O
InChIInChI=1S/C13H14N2O4/c16-8-14-13(15-9-17)11-6-2-1-4-10(11)5-3-7-12(18)19/h1-2,4,6,12-13,18-19H,3,5,7H2
InChIKeyAXGYAQDUTDBCIJ-UHFFFAOYSA-N
XLogP0.99
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol?
The IUPAC name of 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol (CID 88842533) is 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol.
What is the SMILES notation for 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol?
The canonical SMILES for 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol is O=C=NC(N=C=O)c1ccccc1CCCC(O)O.
What is the InChIKey of 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol?
The InChIKey is AXGYAQDUTDBCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-8-14-13(15-9-17)11-6-2-1-4-10(11)5-3-7-12(18)19/h1-2,4,6,12-13,18-19H,3,5,7H2.
What are the key properties of 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol?
4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol has a molecular weight of 262.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diisocyanatomethyl)phenyl]butane-1,1-diol is sourced from PubChem (CID 88842533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).