phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate

C15H11N3O7 — CID 19895552

IUPACphenyl 2-[(3,5-dinitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Oc1ccccc1
InChIInChI=1S/C15H11N3O7/c19-14(25-13-4-2-1-3-5-13)9-16-15(20)10-6-11(17(21)22)8-12(7-10)18(23)24/h1-8H,9H2,(H,16,20)
InChIKeyUEOFEYVXORLWAI-UHFFFAOYSA-N
MW345.27 g/mol
LogP1.84
Rot. Bonds6

About phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate

phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate (PubChem CID 19895552) has the molecular formula C15H11N3O7 and a molecular weight of 345.27 g/mol. Its IUPAC name is phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate.

Molecular Properties

Compound Namephenyl 2-[(3,5-dinitrobenzoyl)amino]acetate
PubChem CID19895552
Molecular FormulaC15H11N3O7
Molecular Weight345.27 g/mol
Exact Mass345.06
IUPAC Namephenyl 2-[(3,5-dinitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Oc1ccccc1
InChIInChI=1S/C15H11N3O7/c19-14(25-13-4-2-1-3-5-13)9-16-15(20)10-6-11(17(21)22)8-12(7-10)18(23)24/h1-8H,9H2,(H,16,20)
InChIKeyUEOFEYVXORLWAI-UHFFFAOYSA-N
XLogP1.84
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
3-amino-5-nitro-N-(2-phenoxyethyl)benzamide
CID 143923153
2-[[2-[[2-[(3,5-dinitrobenzoyl)amino]acetyl]amino]acetyl]amino]acetic acid
CID 44585321
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
(4-methoxyphenyl) 2-benzamidoacetate
CID 23275662
3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554
ethyl 2-[(3-fluoro-5-nitrobenzoyl)amino]acetate
CID 78953187
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate?
The IUPAC name of phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate (CID 19895552) is phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate.
What is the SMILES notation for phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate?
The canonical SMILES for phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate is O=C(CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate?
The InChIKey is UEOFEYVXORLWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O7/c19-14(25-13-4-2-1-3-5-13)9-16-15(20)10-6-11(17(21)22)8-12(7-10)18(23)24/h1-8H,9H2,(H,16,20).
What are the key properties of phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate?
phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate has a molecular weight of 345.27 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(3,5-dinitrobenzoyl)amino]acetate is sourced from PubChem (CID 19895552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).