2-nitro-4-phenylmethoxybenzoic acid

C14H11NO5 — CID 23545885

IUPAC2-nitro-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO5/c16-14(17)12-7-6-11(8-13(12)15(18)19)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKeyBHTLCFLLOWQKET-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.87
Rot. Bonds5

About 2-nitro-4-phenylmethoxybenzoic acid

2-nitro-4-phenylmethoxybenzoic acid (PubChem CID 23545885) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-nitro-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-nitro-4-phenylmethoxybenzoic acid
PubChem CID23545885
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name2-nitro-4-phenylmethoxybenzoic acid
SMILESO=C(O)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11NO5/c16-14(17)12-7-6-11(8-13(12)15(18)19)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKeyBHTLCFLLOWQKET-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

2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 139779417
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
ethane;4-phenylmethoxyphthalic acid
CID 90802135
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-phenylmethoxybenzoic acid?
The IUPAC name of 2-nitro-4-phenylmethoxybenzoic acid (CID 23545885) is 2-nitro-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-nitro-4-phenylmethoxybenzoic acid?
The canonical SMILES for 2-nitro-4-phenylmethoxybenzoic acid is O=C(O)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-phenylmethoxybenzoic acid?
The InChIKey is BHTLCFLLOWQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c16-14(17)12-7-6-11(8-13(12)15(18)19)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17).
What are the key properties of 2-nitro-4-phenylmethoxybenzoic acid?
2-nitro-4-phenylmethoxybenzoic 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 2-nitro-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 23545885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).