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

C16H12ClN3O3 — CID 34802734

IUPAC(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)Oc1ccccc1Cl
InChIInChI=1S/C16H12ClN3O3/c17-12-6-2-4-8-14(12)23-15(21)9-10-20-16(22)11-5-1-3-7-13(11)18-19-20/h1-8H,9-10H2
InChIKeyKYPCLJGIZLOCNG-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.44
Rot. Bonds4

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

(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 34802734) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is (2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID34802734
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)Oc1ccccc1Cl
InChIInChI=1S/C16H12ClN3O3/c17-12-6-2-4-8-14(12)23-15(21)9-10-20-16(22)11-5-1-3-7-13(11)18-19-20/h1-8H,9-10H2
InChIKeyKYPCLJGIZLOCNG-UHFFFAOYSA-N
XLogP2.44
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34804036
(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802694
(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46647047
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
3-[(2,3-dichlorophenoxy)methyl]-1,2,3-benzotriazin-4-one
CID 2087484
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860793
N-(2-chloro-4-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34803882
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 46446820
N-(2,4-dichlorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905507

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of (2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 34802734) is (2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for (2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for (2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is O=C(CCn1nnc2ccccc2c1=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is KYPCLJGIZLOCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-12-6-2-4-8-14(12)23-15(21)9-10-20-16(22)11-5-1-3-7-13(11)18-19-20/h1-8H,9-10H2.
What are the key properties of (2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 329.74 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 34802734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).