4-(dimethylamino)-2-(isocyanatomethyl)phenol

C10H12N2O2 — CID 117282936

IUPAC4-(dimethylamino)-2-(isocyanatomethyl)phenol
SMILESCN(C)c1ccc(O)c(CN=C=O)c1
InChIInChI=1S/C10H12N2O2/c1-12(2)9-3-4-10(14)8(5-9)6-11-7-13/h3-5,14H,6H2,1-2H3
InChIKeyWWDZPEFBKWTQNF-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.29
Rot. Bonds3

About 4-(dimethylamino)-2-(isocyanatomethyl)phenol

4-(dimethylamino)-2-(isocyanatomethyl)phenol (PubChem CID 117282936) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(isocyanatomethyl)phenol.

Molecular Properties

Compound Name4-(dimethylamino)-2-(isocyanatomethyl)phenol
PubChem CID117282936
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name4-(dimethylamino)-2-(isocyanatomethyl)phenol
SMILESCN(C)c1ccc(O)c(CN=C=O)c1
InChIInChI=1S/C10H12N2O2/c1-12(2)9-3-4-10(14)8(5-9)6-11-7-13/h3-5,14H,6H2,1-2H3
InChIKeyWWDZPEFBKWTQNF-UHFFFAOYSA-N
XLogP1.29
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-(dimethylamino)-2-(isocyanatomethyl)phenol?
The IUPAC name of 4-(dimethylamino)-2-(isocyanatomethyl)phenol (CID 117282936) is 4-(dimethylamino)-2-(isocyanatomethyl)phenol.
What is the SMILES notation for 4-(dimethylamino)-2-(isocyanatomethyl)phenol?
The canonical SMILES for 4-(dimethylamino)-2-(isocyanatomethyl)phenol is CN(C)c1ccc(O)c(CN=C=O)c1.
What is the InChIKey of 4-(dimethylamino)-2-(isocyanatomethyl)phenol?
The InChIKey is WWDZPEFBKWTQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-12(2)9-3-4-10(14)8(5-9)6-11-7-13/h3-5,14H,6H2,1-2H3.
What are the key properties of 4-(dimethylamino)-2-(isocyanatomethyl)phenol?
4-(dimethylamino)-2-(isocyanatomethyl)phenol has a molecular weight of 192.22 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(isocyanatomethyl)phenol is sourced from PubChem (CID 117282936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).