[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide

C12H12N2O — CID 86047636

IUPAC[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide
SMILESCC(C)(O)C#Cc1ccc(NC#N)cc1
InChIInChI=1S/C12H12N2O/c1-12(2,15)8-7-10-3-5-11(6-4-10)14-9-13/h3-6,14-15H,1-2H3
InChIKeyDUPODLXNPBNFGD-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.70
Rot. Bonds1

About [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide

[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide (PubChem CID 86047636) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide
PubChem CID86047636
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide
SMILESCC(C)(O)C#Cc1ccc(NC#N)cc1
InChIInChI=1S/C12H12N2O/c1-12(2,15)8-7-10-3-5-11(6-4-10)14-9-13/h3-6,14-15H,1-2H3
InChIKeyDUPODLXNPBNFGD-UHFFFAOYSA-N
XLogP1.70
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide?
The IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide (CID 86047636) is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide.
What is the SMILES notation for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide?
The canonical SMILES for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide is CC(C)(O)C#Cc1ccc(NC#N)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide?
The InChIKey is DUPODLXNPBNFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-12(2,15)8-7-10-3-5-11(6-4-10)14-9-13/h3-6,14-15H,1-2H3.
What are the key properties of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide?
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide has a molecular weight of 200.24 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]cyanamide is sourced from PubChem (CID 86047636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).