3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid

C14H8N2O6 — CID 136791037

IUPAC3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(O)c1
InChIInChI=1S/C14H8N2O6/c17-11-5-7(14(18)19)1-3-9(11)13-15-10-4-2-8(16(20)21)6-12(10)22-13/h1-6,17H,(H,18,19)
InChIKeyFDKLXYIDMJKQMR-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.81
Rot. Bonds3

About 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid

3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid (PubChem CID 136791037) has the molecular formula C14H8N2O6 and a molecular weight of 300.23 g/mol. Its IUPAC name is 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
PubChem CID136791037
Molecular FormulaC14H8N2O6
Molecular Weight300.23 g/mol
Exact Mass300.04
IUPAC Name3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(O)c1
InChIInChI=1S/C14H8N2O6/c17-11-5-7(14(18)19)1-3-9(11)13-15-10-4-2-8(16(20)21)6-12(10)22-13/h1-6,17H,(H,18,19)
InChIKeyFDKLXYIDMJKQMR-UHFFFAOYSA-N
XLogP2.81
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.81
H-Bond Donors ≤ 52
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

3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3646592
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
CID 95911084
2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686943
2-(3-iodo-2-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675085
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
2-(4-bromo-2-chlorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357412
2-(6-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
CID 63676176

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid?
The IUPAC name of 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid (CID 136791037) is 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid is O=C(O)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(O)c1.
What is the InChIKey of 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid?
The InChIKey is FDKLXYIDMJKQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O6/c17-11-5-7(14(18)19)1-3-9(11)13-15-10-4-2-8(16(20)21)6-12(10)22-13/h1-6,17H,(H,18,19).
What are the key properties of 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid?
3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid has a molecular weight of 300.23 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid is sourced from PubChem (CID 136791037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).