2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate

C16H13N2O6- — CID 2231936

IUPAC2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
SMILESO=C([O-])COc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14N2O6/c19-15(9-11-1-5-13(6-2-11)18(22)23)17-12-3-7-14(8-4-12)24-10-16(20)21/h1-8H,9-10H2,(H,17,19)(H,20,21)/p-1
InChIKeyJJAQFBHXEPMIIP-UHFFFAOYSA-M
MW329.29 g/mol
LogP0.90
Rot. Bonds7

About 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate

2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate (PubChem CID 2231936) has the molecular formula C16H13N2O6- and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
PubChem CID2231936
Molecular FormulaC16H13N2O6-
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC Name2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
SMILESO=C([O-])COc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H14N2O6/c19-15(9-11-1-5-13(6-2-11)18(22)23)17-12-3-7-14(8-4-12)24-10-16(20)21/h1-8H,9-10H2,(H,17,19)(H,20,21)/p-1
InChIKeyJJAQFBHXEPMIIP-UHFFFAOYSA-M
XLogP0.90
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.90
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'}

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Related Compounds

N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-[(4-nitrophenyl)carbamoyl]-2-[4-[2-[(4-nitrophenyl)carbamoylamino]-2-oxoethoxy]phenoxy]acetamide
CID 11981942
N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 674702
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-methyl-N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 1295054
4-[2-(4-nitroanilino)-2-oxoethoxy]-N-(4-nitrophenyl)benzamide
CID 10646566
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate?
The IUPAC name of 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate (CID 2231936) is 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate.
What is the SMILES notation for 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate?
The canonical SMILES for 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate is O=C([O-])COc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate?
The InChIKey is JJAQFBHXEPMIIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N2O6/c19-15(9-11-1-5-13(6-2-11)18(22)23)17-12-3-7-14(8-4-12)24-10-16(20)21/h1-8H,9-10H2,(H,17,19)(H,20,21)/p-1.
What are the key properties of 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate?
2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate has a molecular weight of 329.29 g/mol, XLogP of 0.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate is sourced from PubChem (CID 2231936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).