9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one

C14H12BrN5O — CID 170921504

IUPAC9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=Nc3nnnn3C(c3cccc(Br)c3)C12
InChIInChI=1S/C14H12BrN5O/c15-9-4-1-3-8(7-9)13-12-10(5-2-6-11(12)21)16-14-17-18-19-20(13)14/h1,3-4,7,12-13H,2,5-6H2
InChIKeyDOCWIPKSIMKOSV-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.48
Rot. Bonds1

About 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one

9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one (PubChem CID 170921504) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one
PubChem CID170921504
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one
SMILESO=C1CCCC2=Nc3nnnn3C(c3cccc(Br)c3)C12
InChIInChI=1S/C14H12BrN5O/c15-9-4-1-3-8(7-9)13-12-10(5-2-6-11(12)21)16-14-17-18-19-20(13)14/h1,3-4,7,12-13H,2,5-6H2
InChIKeyDOCWIPKSIMKOSV-UHFFFAOYSA-N
XLogP2.48
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one (CID 170921504) is 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=Nc3nnnn3C(c3cccc(Br)c3)C12.
What is the InChIKey of 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is DOCWIPKSIMKOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c15-9-4-1-3-8(7-9)13-12-10(5-2-6-11(12)21)16-14-17-18-19-20(13)14/h1,3-4,7,12-13H,2,5-6H2.
What are the key properties of 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one?
9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 346.19 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)-6,7,8a,9-tetrahydro-5H-tetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 170921504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).