3-methyl-4-nitro-1,3-benzoxazol-2-one

C8H6N2O4 — CID 131842931

IUPAC3-methyl-4-nitro-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C8H6N2O4/c1-9-7-5(10(12)13)3-2-4-6(7)14-8(9)11/h2-4H,1H3
InChIKeyKLCKEQRAXKVKPP-UHFFFAOYSA-N
MW194.15 g/mol
LogP1.04
Rot. Bonds1

About 3-methyl-4-nitro-1,3-benzoxazol-2-one

3-methyl-4-nitro-1,3-benzoxazol-2-one (PubChem CID 131842931) has the molecular formula C8H6N2O4 and a molecular weight of 194.15 g/mol. Its IUPAC name is 3-methyl-4-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-4-nitro-1,3-benzoxazol-2-one
PubChem CID131842931
Molecular FormulaC8H6N2O4
Molecular Weight194.15 g/mol
Exact Mass194.03
IUPAC Name3-methyl-4-nitro-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C8H6N2O4/c1-9-7-5(10(12)13)3-2-4-6(7)14-8(9)11/h2-4H,1H3
InChIKeyKLCKEQRAXKVKPP-UHFFFAOYSA-N
XLogP1.04
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,4-dimethyl-5-nitroquinoxaline-2,3-dione
CID 177185302
2-hydroxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-nitrobenzamide
CID 122149852
2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile
CID 165346385
1-methyl-7-nitrobenzimidazol-2-amine
CID 57386848
3-bromo-2-methyl-7-nitroindazole
CID 12558578
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-4-nitro-1,3-benzoxazol-2-one
CID 58486086
4-nitro-1,2,3-benzoxadiazole chloride
CID 21284690
N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 83018232
12-nitro-26-oxa-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 153304589
3-methyl-7-(2-nitrophenyl)-1H-benzimidazol-2-one;hydrochloride
CID 139758755
3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one
CID 133453796
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-4-nitro-1,3-benzoxazol-2-one (CID 131842931) is 3-methyl-4-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-4-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-4-nitro-1,3-benzoxazol-2-one is Cn1c(=O)oc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 3-methyl-4-nitro-1,3-benzoxazol-2-one?
The InChIKey is KLCKEQRAXKVKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4/c1-9-7-5(10(12)13)3-2-4-6(7)14-8(9)11/h2-4H,1H3.
What are the key properties of 3-methyl-4-nitro-1,3-benzoxazol-2-one?
3-methyl-4-nitro-1,3-benzoxazol-2-one has a molecular weight of 194.15 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 131842931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).