2-(3-cyano-2-nitrophenoxy)benzoic acid

C14H8N2O5 — CID 104720137

IUPAC2-(3-cyano-2-nitrophenoxy)benzoic acid
SMILESN#Cc1cccc(Oc2ccccc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O5/c15-8-9-4-3-7-12(13(9)16(19)20)21-11-6-2-1-5-10(11)14(17)18/h1-7H,(H,17,18)
InChIKeyMCZVUTMNBWGHSP-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.96
Rot. Bonds4

About 2-(3-cyano-2-nitrophenoxy)benzoic acid

2-(3-cyano-2-nitrophenoxy)benzoic acid (PubChem CID 104720137) has the molecular formula C14H8N2O5 and a molecular weight of 284.23 g/mol. Its IUPAC name is 2-(3-cyano-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-cyano-2-nitrophenoxy)benzoic acid
PubChem CID104720137
Molecular FormulaC14H8N2O5
Molecular Weight284.23 g/mol
Exact Mass284.04
IUPAC Name2-(3-cyano-2-nitrophenoxy)benzoic acid
SMILESN#Cc1cccc(Oc2ccccc2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H8N2O5/c15-8-9-4-3-7-12(13(9)16(19)20)21-11-6-2-1-5-10(11)14(17)18/h1-7H,(H,17,18)
InChIKeyMCZVUTMNBWGHSP-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

2-(2-nitrophenoxy)benzoic acid
CID 19922477
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
CID 175372250
2-(4-nitrophenoxy)benzoic acid
CID 139059188
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
3-(3-bromophenoxy)-2-nitrobenzonitrile
CID 113444903
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
2-[3-(methylamino)-2-nitrophenoxy]benzonitrile
CID 80863160
2-(2-carboxyphenoxy)benzoic acid;ethene
CID 67642848
2-[2,3-bis(2-carboxyphenoxy)phenoxy]benzoic acid
CID 68804426
2-(3-chloro-2-nitrophenoxy)benzamide
CID 104835314
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
5-chloro-2-(3-chloro-2-nitrophenoxy)benzoic acid
CID 104839490

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-nitrophenoxy)benzoic acid?
The IUPAC name of 2-(3-cyano-2-nitrophenoxy)benzoic acid (CID 104720137) is 2-(3-cyano-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-(3-cyano-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-(3-cyano-2-nitrophenoxy)benzoic acid is N#Cc1cccc(Oc2ccccc2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-cyano-2-nitrophenoxy)benzoic acid?
The InChIKey is MCZVUTMNBWGHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5/c15-8-9-4-3-7-12(13(9)16(19)20)21-11-6-2-1-5-10(11)14(17)18/h1-7H,(H,17,18).
What are the key properties of 2-(3-cyano-2-nitrophenoxy)benzoic acid?
2-(3-cyano-2-nitrophenoxy)benzoic 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 2-(3-cyano-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 104720137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).