2-(4-nitrophenoxy)benzoic acid

C39H27N3O15 — CID 139059188

IUPAC2-(4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1.O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1.O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/3C13H9NO5/c3*15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h3*1-8H,(H,15,16)
InChIKeyPVRWQMNCXYXLLU-UHFFFAOYSA-N
MW777.65 g/mol
LogP9.26
Rot. Bonds12

About 2-(4-nitrophenoxy)benzoic acid

2-(4-nitrophenoxy)benzoic acid (PubChem CID 139059188) has the molecular formula C39H27N3O15 and a molecular weight of 777.65 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-(4-nitrophenoxy)benzoic acid
PubChem CID139059188
Molecular FormulaC39H27N3O15
Molecular Weight777.65 g/mol
Exact Mass777.14
IUPAC Name2-(4-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1.O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1.O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/3C13H9NO5/c3*15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h3*1-8H,(H,15,16)
InChIKeyPVRWQMNCXYXLLU-UHFFFAOYSA-N
XLogP9.26
TPSA269.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.65
LogP ≤ 59.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
N,N-dimethyl-2-(4-nitrophenoxy)benzamide
CID 70538094
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54855182
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
CID 175372250
benzoic acid;2-phenoxybenzoic acid
CID 160712085
5-nitro-2-phenoxybenzoyl chloride
CID 21406549
N-(3,4-dihydroxyphenyl)-2-(4-nitrophenoxy)benzamide
CID 70868013

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)benzoic acid?
The IUPAC name of 2-(4-nitrophenoxy)benzoic acid (CID 139059188) is 2-(4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-(4-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-(4-nitrophenoxy)benzoic acid is O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1.O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1.O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenoxy)benzoic acid?
The InChIKey is PVRWQMNCXYXLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H9NO5/c3*15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h3*1-8H,(H,15,16).
What are the key properties of 2-(4-nitrophenoxy)benzoic acid?
2-(4-nitrophenoxy)benzoic acid has a molecular weight of 777.65 g/mol, XLogP of 9.26, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 139059188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).