3-(3-cyanophenoxy)-4-nitrobenzoic acid

C14H8N2O5 — CID 82776901

IUPAC3-(3-cyanophenoxy)-4-nitrobenzoic acid
SMILESN#Cc1cccc(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O5/c15-8-9-2-1-3-11(6-9)21-13-7-10(14(17)18)4-5-12(13)16(19)20/h1-7H,(H,17,18)
InChIKeyMMAAFBGYRPLFQL-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.96
Rot. Bonds4

About 3-(3-cyanophenoxy)-4-nitrobenzoic acid

3-(3-cyanophenoxy)-4-nitrobenzoic acid (PubChem CID 82776901) has the molecular formula C14H8N2O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3-(3-cyanophenoxy)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-cyanophenoxy)-4-nitrobenzoic acid
PubChem CID82776901
Molecular FormulaC14H8N2O5
Molecular Weight284.23 g/mol
Exact Mass284.04
IUPAC Name3-(3-cyanophenoxy)-4-nitrobenzoic acid
SMILESN#Cc1cccc(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H8N2O5/c15-8-9-2-1-3-11(6-9)21-13-7-10(14(17)18)4-5-12(13)16(19)20/h1-7H,(H,17,18)
InChIKeyMMAAFBGYRPLFQL-UHFFFAOYSA-N
XLogP2.96
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.96
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

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CID 102818094
3-(2-nitrophenoxy)benzonitrile
CID 9194888
3-(5-bromo-2-nitrophenoxy)benzoic acid
CID 65343030
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenoxy)-4-nitrobenzoic acid?
The IUPAC name of 3-(3-cyanophenoxy)-4-nitrobenzoic acid (CID 82776901) is 3-(3-cyanophenoxy)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(3-cyanophenoxy)-4-nitrobenzoic acid?
The canonical SMILES for 3-(3-cyanophenoxy)-4-nitrobenzoic acid is N#Cc1cccc(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(3-cyanophenoxy)-4-nitrobenzoic acid?
The InChIKey is MMAAFBGYRPLFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5/c15-8-9-2-1-3-11(6-9)21-13-7-10(14(17)18)4-5-12(13)16(19)20/h1-7H,(H,17,18).
What are the key properties of 3-(3-cyanophenoxy)-4-nitrobenzoic acid?
3-(3-cyanophenoxy)-4-nitrobenzoic acid has a molecular weight of 284.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenoxy)-4-nitrobenzoic acid is sourced from PubChem (CID 82776901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).