3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid

C14H8N2O5 — CID 95911865

IUPAC3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1
InChIInChI=1S/C14H8N2O5/c17-14(18)9-3-1-2-8(6-9)13-15-11-7-10(16(19)20)4-5-12(11)21-13/h1-7H,(H,17,18)
InChIKeyHWPKOBDQKUHOES-UHFFFAOYSA-N
MW284.23 g/mol
LogP3.10
Rot. Bonds3

About 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid

3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid (PubChem CID 95911865) has the molecular formula C14H8N2O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
PubChem CID95911865
Molecular FormulaC14H8N2O5
Molecular Weight284.23 g/mol
Exact Mass284.04
IUPAC Name3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1
InChIInChI=1S/C14H8N2O5/c17-14(18)9-3-1-2-8(6-9)13-15-11-7-10(16(19)20)4-5-12(11)21-13/h1-7H,(H,17,18)
InChIKeyHWPKOBDQKUHOES-UHFFFAOYSA-N
XLogP3.10
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 53.10
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-bromo-2-(3-nitrophenyl)-1,3-benzoxazole
CID 177345342
3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 136791037
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
CID 95911828
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
2-[3-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 59828547
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
2-(4-nitrophenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013317
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid?
The IUPAC name of 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid (CID 95911865) is 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid.
What is the SMILES notation for 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid?
The canonical SMILES for 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid is O=C(O)c1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1.
What is the InChIKey of 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid?
The InChIKey is HWPKOBDQKUHOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5/c17-14(18)9-3-1-2-8(6-9)13-15-11-7-10(16(19)20)4-5-12(11)21-13/h1-7H,(H,17,18).
What are the key properties of 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid?
3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid has a molecular weight of 284.23 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid is sourced from PubChem (CID 95911865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).