2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid

C13H10N2O5 — CID 5223947

IUPAC2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
SMILESCc1noc(C=Cc2ccccc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c1-8-12(15(18)19)11(20-14-8)7-6-9-4-2-3-5-10(9)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyQMDAFPRUJJYDBM-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.76
Rot. Bonds4

About 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid

2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid (PubChem CID 5223947) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
PubChem CID5223947
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
SMILESCc1noc(C=Cc2ccccc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c1-8-12(15(18)19)11(20-14-8)7-6-9-4-2-3-5-10(9)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyQMDAFPRUJJYDBM-UHFFFAOYSA-N
XLogP2.76
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.76
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'}

Analyze 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid
CID 2978582
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
CID 7247781
5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 6179683
3-methyl-5-[2-(5-methylthiophen-2-yl)ethenyl]-4-nitro-1,2-oxazole
CID 71951834
3-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
CID 4204988
3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
CID 5303784
5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 93011636
5-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 3944659
5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole
CID 78118855
N-(4-fluorophenyl)-2-[3-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]indol-1-yl]acetamide
CID 17336739
1-(4-chlorophenyl)-3-[2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophen-3-yl]prop-2-en-1-one
CID 4121437

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid?
The IUPAC name of 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid (CID 5223947) is 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid is Cc1noc(C=Cc2ccccc2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid?
The InChIKey is QMDAFPRUJJYDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-8-12(15(18)19)11(20-14-8)7-6-9-4-2-3-5-10(9)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid?
2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid has a molecular weight of 274.23 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid is sourced from PubChem (CID 5223947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).