3-[(3-nitrophenoxy)methyl]benzoic acid

C14H11NO5 — CID 14974400

IUPAC3-[(3-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11NO5/c16-14(17)11-4-1-3-10(7-11)9-20-13-6-2-5-12(8-13)15(18)19/h1-8H,9H2,(H,16,17)
InChIKeyDMXAIPGGJUXHRV-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.87
Rot. Bonds5

About 3-[(3-nitrophenoxy)methyl]benzoic acid

3-[(3-nitrophenoxy)methyl]benzoic acid (PubChem CID 14974400) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-[(3-nitrophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-nitrophenoxy)methyl]benzoic acid
PubChem CID14974400
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name3-[(3-nitrophenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H11NO5/c16-14(17)11-4-1-3-10(7-11)9-20-13-6-2-5-12(8-13)15(18)19/h1-8H,9H2,(H,16,17)
InChIKeyDMXAIPGGJUXHRV-UHFFFAOYSA-N
XLogP2.87
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
4-[(3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63884784
3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid
CID 63073802
3-[(2-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103009549
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
CID 20991529
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21381668
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(3-nitrophenoxy)methyl]benzoic acid (CID 14974400) is 3-[(3-nitrophenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-nitrophenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(3-nitrophenoxy)methyl]benzoic acid is O=C(O)c1cccc(COc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-nitrophenoxy)methyl]benzoic acid?
The InChIKey is DMXAIPGGJUXHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c16-14(17)11-4-1-3-10(7-11)9-20-13-6-2-5-12(8-13)15(18)19/h1-8H,9H2,(H,16,17).
What are the key properties of 3-[(3-nitrophenoxy)methyl]benzoic acid?
3-[(3-nitrophenoxy)methyl]benzoic acid has a molecular weight of 273.24 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenoxy)methyl]benzoic acid is sourced from PubChem (CID 14974400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).