2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid

C11H8N2O5S — CID 106920733

IUPAC2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1c(CSc2ncco2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5S/c14-10(15)9-7(2-1-3-8(9)13(16)17)6-19-11-12-4-5-18-11/h1-5H,6H2,(H,14,15)
InChIKeyIFHFIKYVIJDORR-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.57
Rot. Bonds5

About 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid

2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid (PubChem CID 106920733) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
PubChem CID106920733
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1c(CSc2ncco2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5S/c14-10(15)9-7(2-1-3-8(9)13(16)17)6-19-11-12-4-5-18-11/h1-5H,6H2,(H,14,15)
InChIKeyIFHFIKYVIJDORR-UHFFFAOYSA-N
XLogP2.57
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.57
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-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
3-(1,3-oxazol-2-ylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106926135
2-[(4-bromophenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825201
2-[(4-methylphenyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825186
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
2-(3-aminopropylsulfanylmethyl)-6-nitrobenzoic acid
CID 113457428
2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid
CID 104825592
2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid
CID 104825177
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-[(2-methyloxolan-3-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 107746095
5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 106921062

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid (CID 106920733) is 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid is O=C(O)c1c(CSc2ncco2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
The InChIKey is IFHFIKYVIJDORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c14-10(15)9-7(2-1-3-8(9)13(16)17)6-19-11-12-4-5-18-11/h1-5H,6H2,(H,14,15).
What are the key properties of 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid?
2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid has a molecular weight of 280.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 106920733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).