(2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate

C16H8N2O6 — CID 177379057

IUPAC(2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C16H8N2O6/c19-15-6-3-9-1-4-11(8-14(9)23-15)22-16(20)10-2-5-13-12(7-10)17-24-18(13)21/h1-8H
InChIKeyLLHIPFSNLKQJDJ-UHFFFAOYSA-N
MW324.25 g/mol
LogP1.79
Rot. Bonds2

About (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate

(2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate (PubChem CID 177379057) has the molecular formula C16H8N2O6 and a molecular weight of 324.25 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
PubChem CID177379057
Molecular FormulaC16H8N2O6
Molecular Weight324.25 g/mol
Exact Mass324.04
IUPAC Name(2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C16H8N2O6/c19-15-6-3-9-1-4-11(8-14(9)23-15)22-16(20)10-2-5-13-12(7-10)17-24-18(13)21/h1-8H
InChIKeyLLHIPFSNLKQJDJ-UHFFFAOYSA-N
XLogP1.79
TPSA109.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2,1,3-Benzoxadiazol-5-ylmethoxy)-2-cyanophenoxy]-4-phenylbutanoic acid
CID 73669994
Benzo[1,2,5]thiadiazole-5-carboxylic acid phenyl ester
CID 798047
4-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 44560379
2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717908
1-[2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone
CID 118717927
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002
2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenyl 4-nitrobenzoate
CID 591430
[3-(Trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate
CID 2823003
(2,3-Difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823004
1-oxido-N-[2-(2-oxochromen-7-yl)oxyethyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 177379055
(2-Oxochromen-6-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379056
2-(2-Oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379058

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The IUPAC name of (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate (CID 177379057) is (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate.
What is the SMILES notation for (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The canonical SMILES for (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate is O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-].
What is the InChIKey of (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The InChIKey is LLHIPFSNLKQJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O6/c19-15-6-3-9-1-4-11(8-14(9)23-15)22-16(20)10-2-5-13-12(7-10)17-24-18(13)21/h1-8H.
What are the key properties of (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
(2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate has a molecular weight of 324.25 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate is sourced from PubChem (CID 177379057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).