2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid

C16H15NO6 — CID 12719183

IUPAC2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
SMILESO=C(O)c1cc(OCCOCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6/c18-16(19)14-10-13(6-7-15(14)17(20)21)23-9-8-22-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyFGINFLYLNKCBMT-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.89
Rot. Bonds8

About 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid

2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid (PubChem CID 12719183) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
PubChem CID12719183
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
SMILESO=C(O)c1cc(OCCOCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO6/c18-16(19)14-10-13(6-7-15(14)17(20)21)23-9-8-22-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,19)
InChIKeyFGINFLYLNKCBMT-UHFFFAOYSA-N
XLogP2.89
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
2-nitro-5-(2-phenylmethoxyethoxy)aniline
CID 21450211
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
CID 122504329
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid?
The IUPAC name of 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid (CID 12719183) is 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid.
What is the SMILES notation for 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid?
The canonical SMILES for 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid is O=C(O)c1cc(OCCOCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid?
The InChIKey is FGINFLYLNKCBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c18-16(19)14-10-13(6-7-15(14)17(20)21)23-9-8-22-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,18,19).
What are the key properties of 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid?
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid has a molecular weight of 317.30 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid is sourced from PubChem (CID 12719183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).