phenacyl 4-(methylamino)-3-nitrobenzoate

C16H14N2O5 — CID 7262528

IUPACphenacyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-17-13-8-7-12(9-14(13)18(21)22)16(20)23-10-15(19)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3
InChIKeyGSTKYWJBSJYZAG-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.68
Rot. Bonds6

About phenacyl 4-(methylamino)-3-nitrobenzoate

phenacyl 4-(methylamino)-3-nitrobenzoate (PubChem CID 7262528) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is phenacyl 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Namephenacyl 4-(methylamino)-3-nitrobenzoate
PubChem CID7262528
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namephenacyl 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O5/c1-17-13-8-7-12(9-14(13)18(21)22)16(20)23-10-15(19)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3
InChIKeyGSTKYWJBSJYZAG-UHFFFAOYSA-N
XLogP2.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.68
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

[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262511
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
pyridin-2-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 46558384
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7257245
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
2-(2-fluorophenoxy)ethyl 4-(methylamino)-3-nitrobenzoate
CID 7650660

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of phenacyl 4-(methylamino)-3-nitrobenzoate (CID 7262528) is phenacyl 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for phenacyl 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for phenacyl 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of phenacyl 4-(methylamino)-3-nitrobenzoate?
The InChIKey is GSTKYWJBSJYZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-17-13-8-7-12(9-14(13)18(21)22)16(20)23-10-15(19)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3.
What are the key properties of phenacyl 4-(methylamino)-3-nitrobenzoate?
phenacyl 4-(methylamino)-3-nitrobenzoate has a molecular weight of 314.30 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).