(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C17H13ClFN3O3 — CID 46647047

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C17H13ClFN3O3/c18-13-5-3-6-14(19)12(13)10-25-16(23)8-9-22-17(24)11-4-1-2-7-15(11)20-21-22/h1-7H,8-10H2
InChIKeySGYDYIUMYGUTBO-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.72
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 46647047) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID46647047
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)OCc1c(F)cccc1Cl
InChIInChI=1S/C17H13ClFN3O3/c18-13-5-3-6-14(19)12(13)10-25-16(23)8-9-22-17(24)11-4-1-2-7-15(11)20-21-22/h1-7H,8-10H2
InChIKeySGYDYIUMYGUTBO-UHFFFAOYSA-N
XLogP2.72
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
(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
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860823
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802694
N-(2-chloro-4-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34803882
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 30907588
(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167990
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-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 46647047) is (2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is O=C(CCn1nnc2ccccc2c1=O)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is SGYDYIUMYGUTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c18-13-5-3-6-14(19)12(13)10-25-16(23)8-9-22-17(24)11-4-1-2-7-15(11)20-21-22/h1-7H,8-10H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 361.76 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 46647047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).