methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate

C16H14N2O5 — CID 11849546

IUPACmethyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-23-16(20)12-8-13(10-14(9-12)18(21)22)17-15(19)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,17,19)
InChIKeyZLALVELJNDSXJI-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.56
Rot. Bonds5

About methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate

methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate (PubChem CID 11849546) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate
PubChem CID11849546
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namemethyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-23-16(20)12-8-13(10-14(9-12)18(21)22)17-15(19)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,17,19)
InChIKeyZLALVELJNDSXJI-UHFFFAOYSA-N
XLogP2.56
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate?
The IUPAC name of methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate (CID 11849546) is methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate is COC(=O)c1cc(NC(=O)Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate?
The InChIKey is ZLALVELJNDSXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-23-16(20)12-8-13(10-14(9-12)18(21)22)17-15(19)7-11-5-3-2-4-6-11/h2-6,8-10H,7H2,1H3,(H,17,19).
What are the key properties of methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate?
methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate has a molecular weight of 314.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate is sourced from PubChem (CID 11849546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).