[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate

C21H18N2O5 — CID 7828504

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H18N2O5/c1-14-6-9-18(23(26)27)12-19(14)22-20(24)13-28-21(25)11-15-7-8-16-4-2-3-5-17(16)10-15/h2-10,12H,11,13H2,1H3,(H,22,24)
InChIKeyMUUHNRSQRVEPSP-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.78
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate (PubChem CID 7828504) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
PubChem CID7828504
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H18N2O5/c1-14-6-9-18(23(26)27)12-19(14)22-20(24)13-28-21(25)11-15-7-8-16-4-2-3-5-17(16)10-15/h2-10,12H,11,13H2,1H3,(H,22,24)
InChIKeyMUUHNRSQRVEPSP-UHFFFAOYSA-N
XLogP3.78
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.78
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

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828670
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718199
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828719
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855424
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856573
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840305
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate (CID 7828504) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
The InChIKey is MUUHNRSQRVEPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-14-6-9-18(23(26)27)12-19(14)22-20(24)13-28-21(25)11-15-7-8-16-4-2-3-5-17(16)10-15/h2-10,12H,11,13H2,1H3,(H,22,24).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate has a molecular weight of 378.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate is sourced from PubChem (CID 7828504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).