2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid

C11H8N2O5S — CID 107341203

IUPAC2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
SMILESO=C(O)c1c(OCc2cncs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5S/c14-11(15)10-8(13(16)17)2-1-3-9(10)18-5-7-4-12-6-19-7/h1-4,6H,5H2,(H,14,15)
InChIKeyVVJKKXOIHIAAPM-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.33
Rot. Bonds5

About 2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid

2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid (PubChem CID 107341203) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
PubChem CID107341203
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
SMILESO=C(O)c1c(OCc2cncs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5S/c14-11(15)10-8(13(16)17)2-1-3-9(10)18-5-7-4-12-6-19-7/h1-4,6H,5H2,(H,14,15)
InChIKeyVVJKKXOIHIAAPM-UHFFFAOYSA-N
XLogP2.33
TPSA102.56 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 ≤ 52.33
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-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
CID 107341394
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid
CID 107341162
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
CID 104825111
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid?
The IUPAC name of 2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid (CID 107341203) is 2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid?
The canonical SMILES for 2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid is O=C(O)c1c(OCc2cncs2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid?
The InChIKey is VVJKKXOIHIAAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c14-11(15)10-8(13(16)17)2-1-3-9(10)18-5-7-4-12-6-19-7/h1-4,6H,5H2,(H,14,15).
What are the key properties of 2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid?
2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid has a molecular weight of 280.26 g/mol, XLogP of 2.33, 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-thiazol-5-ylmethoxy)benzoic acid is sourced from PubChem (CID 107341203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).