[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate

C16H14N2O5 — CID 11823167

IUPAC[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
SMILESCN(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C16H14N2O5/c1-17(15(19)11-12-5-3-2-4-6-12)23-16(20)13-7-9-14(10-8-13)18(21)22/h2-10H,11H2,1H3
InChIKeyKHWILPATKWVIJX-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.37
Rot. Bonds4

About [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate

[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate (PubChem CID 11823167) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
PubChem CID11823167
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
SMILESCN(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C16H14N2O5/c1-17(15(19)11-12-5-3-2-4-6-12)23-16(20)13-7-9-14(10-8-13)18(21)22/h2-10H,11H2,1H3
InChIKeyKHWILPATKWVIJX-UHFFFAOYSA-N
XLogP2.37
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
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

[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate
CID 10522777
N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
[ethyl(propyl)amino] 4-nitrobenzoate
CID 170345186
2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
CID 62819150
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[bis(trifluoromethyl)amino] 4-nitrobenzoate
CID 1230219
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
CID 145084820

Frequently Asked Questions

What is the IUPAC name of [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate?
The IUPAC name of [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate (CID 11823167) is [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate.
What is the SMILES notation for [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate?
The canonical SMILES for [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate is CN(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccccc1.
What is the InChIKey of [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate?
The InChIKey is KHWILPATKWVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-17(15(19)11-12-5-3-2-4-6-12)23-16(20)13-7-9-14(10-8-13)18(21)22/h2-10H,11H2,1H3.
What are the key properties of [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate?
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate has a molecular weight of 314.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(2-phenylacetyl)amino] 4-nitrobenzoate is sourced from PubChem (CID 11823167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).