3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile

C11H7Br2N3O — CID 9136133

IUPAC3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile
SMILESN#CCCn1cnc2c(Br)cc(Br)cc2c1=O
InChIInChI=1S/C11H7Br2N3O/c12-7-4-8-10(9(13)5-7)15-6-16(11(8)17)3-1-2-14/h4-6H,1,3H2
InChIKeyFIRGPPOYQJUPHX-UHFFFAOYSA-N
MW357.01 g/mol
LogP2.84
Rot. Bonds2

About 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile

3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile (PubChem CID 9136133) has the molecular formula C11H7Br2N3O and a molecular weight of 357.01 g/mol. Its IUPAC name is 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile
PubChem CID9136133
Molecular FormulaC11H7Br2N3O
Molecular Weight357.01 g/mol
Exact Mass354.90
IUPAC Name3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile
SMILESN#CCCn1cnc2c(Br)cc(Br)cc2c1=O
InChIInChI=1S/C11H7Br2N3O/c12-7-4-8-10(9(13)5-7)15-6-16(11(8)17)3-1-2-14/h4-6H,1,3H2
InChIKeyFIRGPPOYQJUPHX-UHFFFAOYSA-N
XLogP2.84
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.01
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Bromo-4-hydroxyquinazoline
CID 135444905
3-Amino-6,8-dibromo-2-methylquinazolin-4(3H)-one
CID 13479537
2-Bromo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6h)-one
CID 722608
6-Bromo-8-fluoroquinazolin-4-ol
CID 136250134
6,8-dibromo-2-[(E)-2-(dimethylamino)ethenyl]-3H-quinazolin-4-one
CID 164628866
6-Bromo-3-ethylquinazolin-4-one
CID 40557773
6-Bromo-3-propylquinazolin-4-one
CID 42893846
Ethyl (6,8-dibromo-2-methyl-4-oxoquinazolin-3(4H)-yl)acetate
CID 218594
2-(6-Bromo-4-oxo-3,4-dihydroquinazolin-3-yl)acetic acid
CID 1187508
6-Bromo-3-methyl-3,4-dihydroquinazolin-4-one
CID 4216977
8-Bromo-3,4-dihydroquinazolin-4-one
CID 135581657
2,4-Dibromo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6h)-one
CID 14492710

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile?
The IUPAC name of 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile (CID 9136133) is 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile.
What is the SMILES notation for 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile?
The canonical SMILES for 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile is N#CCCn1cnc2c(Br)cc(Br)cc2c1=O.
What is the InChIKey of 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile?
The InChIKey is FIRGPPOYQJUPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2N3O/c12-7-4-8-10(9(13)5-7)15-6-16(11(8)17)3-1-2-14/h4-6H,1,3H2.
What are the key properties of 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile?
3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile has a molecular weight of 357.01 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dibromo-4-oxoquinazolin-3-yl)propanenitrile is sourced from PubChem (CID 9136133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).