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

C18H12N2O7 — CID 177379058

IUPAC2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
SMILESO=C(OCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C18H12N2O7/c21-17-6-3-11-1-4-13(10-16(11)26-17)24-7-8-25-18(22)12-2-5-15-14(9-12)19-27-20(15)23/h1-6,9-10H,7-8H2
InChIKeyGSNSIUYPAZPHMM-UHFFFAOYSA-N
MW368.30 g/mol
LogP1.80
Rot. Bonds5

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

2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate (PubChem CID 177379058) has the molecular formula C18H12N2O7 and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate.

Molecular Properties

Compound Name2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
PubChem CID177379058
Molecular FormulaC18H12N2O7
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Name2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
SMILESO=C(OCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C18H12N2O7/c21-17-6-3-11-1-4-13(10-16(11)26-17)24-7-8-25-18(22)12-2-5-15-14(9-12)19-27-20(15)23/h1-6,9-10H,7-8H2
InChIKeyGSNSIUYPAZPHMM-UHFFFAOYSA-N
XLogP1.80
TPSA118.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2,1,3-Benzoxadiazol-5-ylmethoxy)-2-cyanophenoxy]-4-phenylbutanoic acid
CID 73669994
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
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-Oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379057
3-(2-Oxochromen-6-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379059
3-(2-Oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379060
3-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717877
(2,3-Difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823004

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The IUPAC name of 2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate (CID 177379058) is 2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate.
What is the SMILES notation for 2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The canonical SMILES for 2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate is O=C(OCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-].
What is the InChIKey of 2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The InChIKey is GSNSIUYPAZPHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O7/c21-17-6-3-11-1-4-13(10-16(11)26-17)24-7-8-25-18(22)12-2-5-15-14(9-12)19-27-20(15)23/h1-6,9-10H,7-8H2.
What are the key properties of 2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate has a molecular weight of 368.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate is sourced from PubChem (CID 177379058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).