6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one

C12H10N2O2 — CID 169485621

IUPAC6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(C#CCO)cc2c1=O
InChIInChI=1S/C12H10N2O2/c1-14-8-13-11-5-4-9(3-2-6-15)7-10(11)12(14)16/h4-5,7-8,15H,6H2,1H3
InChIKeyCNAPJKZBGUAERD-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.28
Rot. Bonds

About 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one

6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one (PubChem CID 169485621) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one.

Molecular Properties

Compound Name6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one
PubChem CID169485621
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one
SMILESCn1cnc2ccc(C#CCO)cc2c1=O
InChIInChI=1S/C12H10N2O2/c1-14-8-13-11-5-4-9(3-2-6-15)7-10(11)12(14)16/h4-5,7-8,15H,6H2,1H3
InChIKeyCNAPJKZBGUAERD-UHFFFAOYSA-N
XLogP0.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one?
The IUPAC name of 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one (CID 169485621) is 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one.
What is the SMILES notation for 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one?
The canonical SMILES for 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one is Cn1cnc2ccc(C#CCO)cc2c1=O.
What is the InChIKey of 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one?
The InChIKey is CNAPJKZBGUAERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-14-8-13-11-5-4-9(3-2-6-15)7-10(11)12(14)16/h4-5,7-8,15H,6H2,1H3.
What are the key properties of 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one?
6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one has a molecular weight of 214.22 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxyprop-1-ynyl)-3-methylquinazolin-4-one is sourced from PubChem (CID 169485621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).