2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid

C15H10N2O6 — CID 10245095

IUPAC2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C15H10N2O6/c18-14(19)8-22-11-4-1-9(2-5-11)15-16-12-6-3-10(17(20)21)7-13(12)23-15/h1-7H,8H2,(H,18,19)
InChIKeyCIMCVWQVHVDRBQ-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.87
Rot. Bonds5

About 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid

2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid (PubChem CID 10245095) has the molecular formula C15H10N2O6 and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
PubChem CID10245095
Molecular FormulaC15H10N2O6
Molecular Weight314.25 g/mol
Exact Mass314.05
IUPAC Name2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C15H10N2O6/c18-14(19)8-22-11-4-1-9(2-5-11)15-16-12-6-3-10(17(20)21)7-13(12)23-15/h1-7H,8H2,(H,18,19)
InChIKeyCIMCVWQVHVDRBQ-UHFFFAOYSA-N
XLogP2.87
TPSA115.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.87
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-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
[4-(6-nitro-1,3-benzoxazol-2-yl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 100934850
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675089
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820
3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 136791037
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
CID 95911828
N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide
CID 3116207
6-nitro-2-(1,3-thiazol-5-yl)-1,3-benzoxazole
CID 71662777

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid (CID 10245095) is 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid is O=C(O)COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1.
What is the InChIKey of 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid?
The InChIKey is CIMCVWQVHVDRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O6/c18-14(19)8-22-11-4-1-9(2-5-11)15-16-12-6-3-10(17(20)21)7-13(12)23-15/h1-7H,8H2,(H,18,19).
What are the key properties of 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid?
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid has a molecular weight of 314.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 10245095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).