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

Name: 2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₁₁NO₇ — CID 122184874

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
PubChem CID	122184874
Molecular Formula	C₁₅H₁₁NO₇
Molecular Weight	317.25 g/mol
Exact Mass	317.05
IUPAC Name	2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
SMILES	O=C(O)c1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChI	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)
InChIKey	QRXGKTAVLDFKIR-UHFFFAOYSA-N
XLogP	2.31
TPSA	115.97 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.25
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

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).

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Sources

PubChem CID 122184874 — identifiers, structure, computed properties (public domain)

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