(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C16H12BrN3O3 — CID 34802694

IUPAC(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O3/c17-11-5-7-12(8-6-11)23-15(21)9-10-20-16(22)13-3-1-2-4-14(13)18-19-20/h1-8H,9-10H2
InChIKeyZHRKYSZIOCEHIN-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.55
Rot. Bonds4

About (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 34802694) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID34802694
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O3/c17-11-5-7-12(8-6-11)23-15(21)9-10-20-16(22)13-3-1-2-4-14(13)18-19-20/h1-8H,9-10H2
InChIKeyZHRKYSZIOCEHIN-UHFFFAOYSA-N
XLogP2.55
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate 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

(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802734
(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34804036
2-[(4-bromophenoxy)methyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 18173231
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4901846
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38861285
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860475
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46647047
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 34802694) is (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is O=C(CCn1nnc2ccccc2c1=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is ZHRKYSZIOCEHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c17-11-5-7-12(8-6-11)23-15(21)9-10-20-16(22)13-3-1-2-4-14(13)18-19-20/h1-8H,9-10H2.
What are the key properties of (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 374.19 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 34802694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).