1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one

C13H9N3O4 — CID 38896135

IUPAC1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1Cc1nc2ccccc2o1
InChIInChI=1S/C13H9N3O4/c17-13-6-5-9(16(18)19)7-15(13)8-12-14-10-3-1-2-4-11(10)20-12/h1-7H,8H2
InChIKeyOSBVHTWRYIDBLW-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.95
Rot. Bonds3

About 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one

1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one (PubChem CID 38896135) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one
PubChem CID38896135
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1Cc1nc2ccccc2o1
InChIInChI=1S/C13H9N3O4/c17-13-6-5-9(16(18)19)7-15(13)8-12-14-10-3-1-2-4-11(10)20-12/h1-7H,8H2
InChIKeyOSBVHTWRYIDBLW-UHFFFAOYSA-N
XLogP1.95
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one
CID 27041282
2-(4-nitropyrazol-1-yl)-1,3-benzoxazole
CID 71864654
1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 120857146
3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
1-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 71921248
3-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,3-benzothiazol-2-one
CID 71915245
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-one
CID 27041288
1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one
CID 79774260
4-(1,3-benzoxazol-2-ylmethyl)piperazin-2-one
CID 9348529
9-methyl-2-[(5-nitro-2-oxo-1-pyridinyl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42952244
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitropyridin-2-one
CID 60564994
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one?
The IUPAC name of 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one (CID 38896135) is 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one is O=c1ccc([N+](=O)[O-])cn1Cc1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one?
The InChIKey is OSBVHTWRYIDBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c17-13-6-5-9(16(18)19)7-15(13)8-12-14-10-3-1-2-4-11(10)20-12/h1-7H,8H2.
What are the key properties of 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one?
1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one has a molecular weight of 271.23 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-ylmethyl)-5-nitropyridin-2-one is sourced from PubChem (CID 38896135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).