(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate

C17H16N2O5 — CID 9269465

IUPAC(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1ccc(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-12-5-7-13(8-6-12)11-24-16(20)10-18-17(21)14-3-2-4-15(9-14)19(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyPSCAXJYDRRXMLY-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.38
Rot. Bonds6

About (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate

(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 9269465) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID9269465
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESCc1ccc(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-12-5-7-13(8-6-12)11-24-16(20)10-18-17(21)14-3-2-4-15(9-14)19(22)23/h2-9H,10-11H2,1H3,(H,18,21)
InChIKeyPSCAXJYDRRXMLY-UHFFFAOYSA-N
XLogP2.38
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.38
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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Related Compounds

(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9363996
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 8748919
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate
CID 5161518
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 71845861
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate (CID 9269465) is (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate is Cc1ccc(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is PSCAXJYDRRXMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-12-5-7-13(8-6-12)11-24-16(20)10-18-17(21)14-3-2-4-15(9-14)19(22)23/h2-9H,10-11H2,1H3,(H,18,21).
What are the key properties of (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 328.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9269465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).