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

C17H12N2O6 — CID 2978582

IUPAC2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid
SMILESCc1noc(C=Cc2ccc(-c3ccccc3C(=O)O)o2)c1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O6/c1-10-16(19(22)23)15(25-18-10)9-7-11-6-8-14(24-11)12-4-2-3-5-13(12)17(20)21/h2-9H,1H3,(H,20,21)
InChIKeySSCIWJQAQNZUJU-UHFFFAOYSA-N
MW340.29 g/mol
LogP4.02
Rot. Bonds5

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

2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid (PubChem CID 2978582) has the molecular formula C17H12N2O6 and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid
PubChem CID2978582
Molecular FormulaC17H12N2O6
Molecular Weight340.29 g/mol
Exact Mass340.07
IUPAC Name2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid
SMILESCc1noc(C=Cc2ccc(-c3ccccc3C(=O)O)o2)c1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O6/c1-10-16(19(22)23)15(25-18-10)9-7-11-6-8-14(24-11)12-4-2-3-5-13(12)17(20)21/h2-9H,1H3,(H,20,21)
InChIKeySSCIWJQAQNZUJU-UHFFFAOYSA-N
XLogP4.02
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
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

2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
CID 5223947
2-[5-(2-nitroethenyl)furan-2-yl]benzoic acid
CID 3152518
6-methyl-2-[2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736351
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
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
3-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
CID 4204988
2-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid
CID 15354514
3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
CID 5303784
2-(3-methyl-4-nitro-1,2-oxazol-5-yl)phenol
CID 135818846
5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole
CID 78118855
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid (CID 2978582) is 2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid is Cc1noc(C=Cc2ccc(-c3ccccc3C(=O)O)o2)c1[N+](=O)[O-].
What is the InChIKey of 2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid?
The InChIKey is SSCIWJQAQNZUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O6/c1-10-16(19(22)23)15(25-18-10)9-7-11-6-8-14(24-11)12-4-2-3-5-13(12)17(20)21/h2-9H,1H3,(H,20,21).
What are the key properties of 2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid?
2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid has a molecular weight of 340.29 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2978582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).