5-methyl-4-nitro-1,3-benzoxazole

C8H6N2O3 — CID 170638026

IUPAC5-methyl-4-nitro-1,3-benzoxazole
SMILESCc1ccc2ocnc2c1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-5-2-3-6-7(9-4-13-6)8(5)10(11)12/h2-4H,1H3
InChIKeyKPXIQOWSKLRRNO-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.04
Rot. Bonds1

About 5-methyl-4-nitro-1,3-benzoxazole

5-methyl-4-nitro-1,3-benzoxazole (PubChem CID 170638026) has the molecular formula C8H6N2O3 and a molecular weight of 178.15 g/mol. Its IUPAC name is 5-methyl-4-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-4-nitro-1,3-benzoxazole
PubChem CID170638026
Molecular FormulaC8H6N2O3
Molecular Weight178.15 g/mol
Exact Mass178.04
IUPAC Name5-methyl-4-nitro-1,3-benzoxazole
SMILESCc1ccc2ocnc2c1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O3/c1-5-2-3-6-7(9-4-13-6)8(5)10(11)12/h2-4H,1H3
InChIKeyKPXIQOWSKLRRNO-UHFFFAOYSA-N
XLogP2.04
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2,3-dinitrobenzene
CID 3916406
6-methyl-5-nitroquinoxaline
CID 55271660
3,5-dimethyl-4-nitro-1,2-benzoxazole
CID 15561249
4-methyl-3-nitrobenzene-1,2-diamine
CID 3639343
3-bromo-6-methyl-7-nitro-2H-indazole
CID 74888863
6-methyl-5-nitroisochromen-1-one
CID 59515784
4,6-dimethyl-1,3-benzoxazole
CID 19990338
4-hydroxy-1,3-benzoxazole-5-sulfonyl chloride
CID 84796537
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440
8-methyl-4-(3-methyl-2-nitrophenoxy)quinazoline
CID 133391380
1,1-dimethyl-2-(4-methyl-3-nitro-2-pyridinyl)hydrazine
CID 83025448
(4-methyl-3-nitro-2-pyridinyl)methanol
CID 119088266

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-nitro-1,3-benzoxazole?
The IUPAC name of 5-methyl-4-nitro-1,3-benzoxazole (CID 170638026) is 5-methyl-4-nitro-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-4-nitro-1,3-benzoxazole?
The canonical SMILES for 5-methyl-4-nitro-1,3-benzoxazole is Cc1ccc2ocnc2c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-1,3-benzoxazole?
The InChIKey is KPXIQOWSKLRRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3/c1-5-2-3-6-7(9-4-13-6)8(5)10(11)12/h2-4H,1H3.
What are the key properties of 5-methyl-4-nitro-1,3-benzoxazole?
5-methyl-4-nitro-1,3-benzoxazole has a molecular weight of 178.15 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-1,3-benzoxazole is sourced from PubChem (CID 170638026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).