2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid

C16H12ClN3O5 — CID 70537526

IUPAC2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nc3ccc(Cl)cc3[n+]([O-])n2)cc1)C(=O)O
InChIInChI=1S/C16H12ClN3O5/c1-9(15(21)22)24-11-3-5-12(6-4-11)25-16-18-13-7-2-10(17)8-14(13)20(23)19-16/h2-9H,1H3,(H,21,22)
InChIKeyIBMGDHMONHKLCN-UHFFFAOYSA-N
MW361.74 g/mol
LogP2.56
Rot. Bonds5

About 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid

2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid (PubChem CID 70537526) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid
PubChem CID70537526
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2nc3ccc(Cl)cc3[n+]([O-])n2)cc1)C(=O)O
InChIInChI=1S/C16H12ClN3O5/c1-9(15(21)22)24-11-3-5-12(6-4-11)25-16-18-13-7-2-10(17)8-14(13)20(23)19-16/h2-9H,1H3,(H,21,22)
InChIKeyIBMGDHMONHKLCN-UHFFFAOYSA-N
XLogP2.56
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[4-[(6-chloro-1,2,4-benzotriazin-3-yl)oxy]phenoxy]propanoic acid
CID 10970039
(2R)-2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
CID 3246729
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
CID 23500327
prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
CID 15587061
2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
CID 70521860
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid;ethyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 67616847
methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate
CID 70540251
(2R)-2-[4-[2-(6-chloro-1,3-benzoxazol-2-yl)ethynoxy]phenoxy]propanoic acid
CID 126622361
2-[4-(2,4-dichloro-6-hydroxyphenoxy)phenoxy]propanoic acid
CID 71391068
CID 67929203
CID 67929203
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid (CID 70537526) is 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid is CC(Oc1ccc(Oc2nc3ccc(Cl)cc3[n+]([O-])n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid?
The InChIKey is IBMGDHMONHKLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c1-9(15(21)22)24-11-3-5-12(6-4-11)25-16-18-13-7-2-10(17)8-14(13)20(23)19-16/h2-9H,1H3,(H,21,22).
What are the key properties of 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid?
2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid has a molecular weight of 361.74 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid is sourced from PubChem (CID 70537526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).