3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid

C16H14N2O6 — CID 53264010

IUPAC3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid
SMILESCc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O6/c1-10-7-13(18(22)23)5-6-14(10)24-9-15(19)17-12-4-2-3-11(8-12)16(20)21/h2-8H,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyJUYRYXJNUHIEKD-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.62
Rot. Bonds6

About 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid

3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid (PubChem CID 53264010) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid
PubChem CID53264010
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid
SMILESCc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14N2O6/c1-10-7-13(18(22)23)5-6-14(10)24-9-15(19)17-12-4-2-3-11(8-12)16(20)21/h2-8H,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyJUYRYXJNUHIEKD-UHFFFAOYSA-N
XLogP2.62
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methyl-4-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1406683
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
N-(3-acetylphenyl)-2-(2-chloro-4-nitrophenoxy)acetamide
CID 2513244
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406620
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 720618
N-[2,6-di(propan-2-yl)phenyl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406605
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
2-(2,4-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3477288
N-(2,4-dimethylphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406594
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-(3-nitrophenyl)acetamide
CID 1254790
N-(3-acetylphenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1013855

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid (CID 53264010) is 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid is Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid?
The InChIKey is JUYRYXJNUHIEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-10-7-13(18(22)23)5-6-14(10)24-9-15(19)17-12-4-2-3-11(8-12)16(20)21/h2-8H,9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid?
3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid has a molecular weight of 330.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 53264010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).