2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid

C15H11NO7 — CID 122184874

IUPAC2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C15H11NO7/c17-14(18)12-6-1-2-7-13(12)15(19)23-11-5-3-4-10(8-11)9-22-16(20)21/h1-8H,9H2,(H,17,18)
InChIKeyQRXGKTAVLDFKIR-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.31
Rot. Bonds6

About 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid

2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid (PubChem CID 122184874) has the molecular formula C15H11NO7 and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
PubChem CID122184874
Molecular FormulaC15H11NO7
Molecular Weight317.25 g/mol
Exact Mass317.05
IUPAC Name2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C15H11NO7/c17-14(18)12-6-1-2-7-13(12)15(19)23-11-5-3-4-10(8-11)9-22-16(20)21/h1-8H,9H2,(H,17,18)
InChIKeyQRXGKTAVLDFKIR-UHFFFAOYSA-N
XLogP2.31
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.31
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 11266534
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate
CID 25134102
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
CID 16747516
5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551972
3-(3-ethylphenoxy)-2-nitrobenzoic acid
CID 115540994
[3-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56673410
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398

Frequently Asked Questions

What is the IUPAC name of 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid?
The IUPAC name of 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid (CID 122184874) is 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid.
What is the SMILES notation for 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid?
The canonical SMILES for 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid is O=C(O)c1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid?
The InChIKey is QRXGKTAVLDFKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO7/c17-14(18)12-6-1-2-7-13(12)15(19)23-11-5-3-4-10(8-11)9-22-16(20)21/h1-8H,9H2,(H,17,18).
What are the key properties of 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid?
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid has a molecular weight of 317.25 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid is sourced from PubChem (CID 122184874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).