6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one

C12H9BrN2O — CID 170466826

IUPAC6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(C#CCCBr)cc12
InChIInChI=1S/C12H9BrN2O/c13-6-2-1-3-9-4-5-11-10(7-9)12(16)15-8-14-11/h4-5,7-8H,2,6H2,(H,14,15,16)
InChIKeySRHUNZUYDGGIJA-UHFFFAOYSA-N
MW277.12 g/mol
LogP2.06
Rot. Bonds1

About 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one

6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one (PubChem CID 170466826) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
PubChem CID170466826
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC Name6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(C#CCCBr)cc12
InChIInChI=1S/C12H9BrN2O/c13-6-2-1-3-9-4-5-11-10(7-9)12(16)15-8-14-11/h4-5,7-8H,2,6H2,(H,14,15,16)
InChIKeySRHUNZUYDGGIJA-UHFFFAOYSA-N
XLogP2.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one
CID 170466883
6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one
CID 170466882
6-(4-bromobut-1-ynyl)-4-chloroquinoline
CID 170466829
7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one
CID 169487286
6-(4-bromobut-1-ynyl)-1,3-benzothiazole
CID 170466233
ethane;6-ethyl-3H-quinazolin-4-one
CID 143716071
5-(4-bromobut-1-ynyl)isoindole-1,3-dione
CID 170466846
6-phenyl-3H-quinazolin-4-one
CID 135741302
4-(3H-benzimidazol-5-yl)-N-methylbut-3-yn-1-amine
CID 170464446
6-(2-hydroxyacetyl)-3H-quinazolin-4-one
CID 158775272
4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
CID 170466359
6-(4-bromobut-1-ynyl)-1H-indole-2,3-dione
CID 170466844

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one?
The IUPAC name of 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one (CID 170466826) is 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one is O=c1[nH]cnc2ccc(C#CCCBr)cc12.
What is the InChIKey of 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one?
The InChIKey is SRHUNZUYDGGIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O/c13-6-2-1-3-9-4-5-11-10(7-9)12(16)15-8-14-11/h4-5,7-8H,2,6H2,(H,14,15,16).
What are the key properties of 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one?
6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one has a molecular weight of 277.12 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one is sourced from PubChem (CID 170466826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).