[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol

C11H10N2O4 — CID 79017270

IUPAC[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
SMILESCc1ccc(-c2cc(CO)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-7-2-3-8(4-10(7)13(15)16)11-5-9(6-14)12-17-11/h2-5,14H,6H2,1H3
InChIKeyPJQAEVBIBXREPM-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.05
Rot. Bonds3

About [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol

[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol (PubChem CID 79017270) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
PubChem CID79017270
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
SMILESCc1ccc(-c2cc(CO)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-7-2-3-8(4-10(7)13(15)16)11-5-9(6-14)12-17-11/h2-5,14H,6H2,1H3
InChIKeyPJQAEVBIBXREPM-UHFFFAOYSA-N
XLogP2.05
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

[5-(4-fluoro-3-methylphenyl)-1,2-oxazol-3-yl]methanol
CID 82048699
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-methyl-3-nitrobenzoate
CID 16870087
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
2-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]acetic acid
CID 28808487
5-methyl-3-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carbonyl chloride
CID 82371567
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
5-(4-methyl-3-nitrophenyl)-1,2-oxazole-4-carboxylic acid
CID 114317835
[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761562
methyl 5-(4-hydroxy-3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 154791683

Frequently Asked Questions

What is the IUPAC name of [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol?
The IUPAC name of [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol (CID 79017270) is [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol.
What is the SMILES notation for [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol?
The canonical SMILES for [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol is Cc1ccc(-c2cc(CO)no2)cc1[N+](=O)[O-].
What is the InChIKey of [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol?
The InChIKey is PJQAEVBIBXREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-7-2-3-8(4-10(7)13(15)16)11-5-9(6-14)12-17-11/h2-5,14H,6H2,1H3.
What are the key properties of [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol?
[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol has a molecular weight of 234.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol is sourced from PubChem (CID 79017270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).