methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate

C16H13N3O7 — CID 607125

IUPACmethyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H13N3O7/c1-26-16(21)14(10-5-3-2-4-6-10)17-15(20)11-7-12(18(22)23)9-13(8-11)19(24)25/h2-9,14H,1H3,(H,17,20)
InChIKeyCKNPUZFSQIKRAJ-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.15
Rot. Bonds6

About methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate

methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate (PubChem CID 607125) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
PubChem CID607125
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Namemethyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H13N3O7/c1-26-16(21)14(10-5-3-2-4-6-10)17-15(20)11-7-12(18(22)23)9-13(8-11)19(24)25/h2-9,14H,1H3,(H,17,20)
InChIKeyCKNPUZFSQIKRAJ-UHFFFAOYSA-N
XLogP2.15
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.15
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'}

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Related Compounds

(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
[2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 135049945
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
methyl 2-[(4-iodobenzoyl)amino]-2-phenylacetate
CID 62109861
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
methyl (2R)-2-[(3-bromobenzoyl)amino]-2-phenylacetate
CID 40541065
methyl 2-[(3-iodobenzoyl)amino]-2-phenylacetate
CID 62109863
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
methyl 2-[(2-methylpyridine-4-carbonyl)amino]-2-phenylacetate
CID 106753818

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate?
The IUPAC name of methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate (CID 607125) is methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate is COC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate?
The InChIKey is CKNPUZFSQIKRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-26-16(21)14(10-5-3-2-4-6-10)17-15(20)11-7-12(18(22)23)9-13(8-11)19(24)25/h2-9,14H,1H3,(H,17,20).
What are the key properties of methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate?
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate has a molecular weight of 359.29 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate is sourced from PubChem (CID 607125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).