benzotriazol-1-yl-(4-bromophenyl)methanone

C13H8BrN3O — CID 693001

IUPACbenzotriazol-1-yl-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)n1nnc2ccccc21
InChIInChI=1S/C13H8BrN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H
InChIKeyHJPNHGVNYCBIIB-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.88
Rot. Bonds1

About benzotriazol-1-yl-(4-bromophenyl)methanone

benzotriazol-1-yl-(4-bromophenyl)methanone (PubChem CID 693001) has the molecular formula C13H8BrN3O and a molecular weight of 302.13 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-bromophenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-bromophenyl)methanone
PubChem CID693001
Molecular FormulaC13H8BrN3O
Molecular Weight302.13 g/mol
Exact Mass300.99
IUPAC Namebenzotriazol-1-yl-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)n1nnc2ccccc21
InChIInChI=1S/C13H8BrN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H
InChIKeyHJPNHGVNYCBIIB-UHFFFAOYSA-N
XLogP2.88
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzoyl-1H-benzotriazole
CID 570059
1-(4-Fluorobenzoyl)-1H-benzotriazole
CID 785793
2-(Benzotriazol-1-yl)-1-(4-bromophenyl)ethanone
CID 761840
1-(4-Chlorobenzoyl)-1H-benzotriazole
CID 746939
1-(3-Phenyl-2-propenoyl)-1H-benzotriazole
CID 5338248
1H-benzotriazol-1-yl[4-(dimethylamino)phenyl]methanone
CID 694547
1-(1-Naphthylcarbonyl)-1H-benzotriazole
CID 685693
1-(4-Methylbenzoyl)-1H-benzotriazole
CID 827004
1-(3-methylbenzoyl)-1H-1,2,3-benzotriazole
CID 834536
1-(3-fluorobenzoyl)-1H-1,2,3-benzotriazole
CID 807814
N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide
CID 2201551
(E)-1-(benzotriazol-1-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 5737607

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-bromophenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-bromophenyl)methanone (CID 693001) is benzotriazol-1-yl-(4-bromophenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-bromophenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(4-bromophenyl)methanone?
The InChIKey is HJPNHGVNYCBIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O/c14-10-7-5-9(6-8-10)13(18)17-12-4-2-1-3-11(12)15-16-17/h1-8H.
What are the key properties of benzotriazol-1-yl-(4-bromophenyl)methanone?
benzotriazol-1-yl-(4-bromophenyl)methanone has a molecular weight of 302.13 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-bromophenyl)methanone is sourced from PubChem (CID 693001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).