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

C19H14N2O7 — CID 177379060

IUPAC3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
SMILESO=C(OCCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C19H14N2O7/c22-18-7-4-12-2-5-14(11-17(12)27-18)25-8-1-9-26-19(23)13-3-6-16-15(10-13)20-28-21(16)24/h2-7,10-11H,1,8-9H2
InChIKeyKYHNYMBBVCCSKV-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.19
Rot. Bonds6

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

3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate (PubChem CID 177379060) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is 3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate.

Molecular Properties

Compound Name3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
PubChem CID177379060
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
SMILESO=C(OCCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C19H14N2O7/c22-18-7-4-12-2-5-14(11-17(12)27-18)25-8-1-9-26-19(23)13-3-6-16-15(10-13)20-28-21(16)24/h2-7,10-11H,1,8-9H2
InChIKeyKYHNYMBBVCCSKV-UHFFFAOYSA-N
XLogP2.19
TPSA118.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.19
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
2-(2-Oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379058
3-(2-Oxochromen-6-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379059
3-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717877
[3-(Trifluoromethyl)phenyl] 2,1,3-benzoxadiazole-5-carboxylate
CID 2823003

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The IUPAC name of 3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate (CID 177379060) is 3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate.
What is the SMILES notation for 3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The canonical SMILES for 3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate is O=C(OCCCOc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)no[n+]2[O-].
What is the InChIKey of 3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
The InChIKey is KYHNYMBBVCCSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O7/c22-18-7-4-12-2-5-14(11-17(12)27-18)25-8-1-9-26-19(23)13-3-6-16-15(10-13)20-28-21(16)24/h2-7,10-11H,1,8-9H2.
What are the key properties of 3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate?
3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate has a molecular weight of 382.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate is sourced from PubChem (CID 177379060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).