6-ethynyl-4aH-quinazolin-4-one

C10H6N2O — CID 91561838

IUPAC6-ethynyl-4aH-quinazolin-4-one
SMILESC#CC1=CC2C(=O)N=CN=C2C=C1
InChIInChI=1S/C10H6N2O/c1-2-7-3-4-9-8(5-7)10(13)12-6-11-9/h1,3-6,8H
InChIKeyQQDSEKUTKMXEOE-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.74
Rot. Bonds

About 6-ethynyl-4aH-quinazolin-4-one

6-ethynyl-4aH-quinazolin-4-one (PubChem CID 91561838) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 6-ethynyl-4aH-quinazolin-4-one.

Molecular Properties

Compound Name6-ethynyl-4aH-quinazolin-4-one
PubChem CID91561838
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name6-ethynyl-4aH-quinazolin-4-one
SMILESC#CC1=CC2C(=O)N=CN=C2C=C1
InChIInChI=1S/C10H6N2O/c1-2-7-3-4-9-8(5-7)10(13)12-6-11-9/h1,3-6,8H
InChIKeyQQDSEKUTKMXEOE-UHFFFAOYSA-N
XLogP0.74
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4aH-quinazolin-4-one
CID 71304026
7-(trifluoromethyl)-4aH-quinazolin-4-one
CID 72733956
(7aS)-1,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 97056718
6-chloro-4-oxo-4aH-quinoline-3-carbonitrile
CID 138059152
6-fluoro-2-methyl-4aH-quinolin-4-one
CID 71650445
methyl 6-fluoro-4-oxo-4aH-quinoline-2-carboxylate
CID 71650592
7-amino-8aH-isoquinolin-1-one
CID 71651027
2-ethynyl-4-fluoro-2H-furan-5-one
CID 88889975
5-(aminomethyl)-2,3a-dihydroindazol-3-one
CID 76848065
1-ethynylpyrrole-2,5-dione
CID 57020359
2-ethynyl-5-sulfonylcyclohexa-1,3-diene
CID 156776515
2-(5-methyl-4-oxo-4aH-thieno[2,3-d]pyrimidin-6-yl)acetic acid
CID 78300734

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-4aH-quinazolin-4-one?
The IUPAC name of 6-ethynyl-4aH-quinazolin-4-one (CID 91561838) is 6-ethynyl-4aH-quinazolin-4-one.
What is the SMILES notation for 6-ethynyl-4aH-quinazolin-4-one?
The canonical SMILES for 6-ethynyl-4aH-quinazolin-4-one is C#CC1=CC2C(=O)N=CN=C2C=C1.
What is the InChIKey of 6-ethynyl-4aH-quinazolin-4-one?
The InChIKey is QQDSEKUTKMXEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c1-2-7-3-4-9-8(5-7)10(13)12-6-11-9/h1,3-6,8H.
What are the key properties of 6-ethynyl-4aH-quinazolin-4-one?
6-ethynyl-4aH-quinazolin-4-one has a molecular weight of 170.17 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-4aH-quinazolin-4-one is sourced from PubChem (CID 91561838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).