[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C18H17ClN2O5 — CID 2700954

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17ClN2O5/c1-3-12-6-4-5-11(2)17(12)20-16(22)10-26-18(23)14-9-13(21(24)25)7-8-15(14)19/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyYRFZAKSSSMQYJX-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.91
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 2700954) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID2700954
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17ClN2O5/c1-3-12-6-4-5-11(2)17(12)20-16(22)10-26-18(23)14-9-13(21(24)25)7-8-15(14)19/h4-9H,3,10H2,1-2H3,(H,20,22)
InChIKeyYRFZAKSSSMQYJX-UHFFFAOYSA-N
XLogP3.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.91
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-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 3659043
N-(2-ethyl-6-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865149
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 7170402
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502022
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 4548648
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356834
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 35986410
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 2700954) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is CCc1cccc(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is YRFZAKSSSMQYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-3-12-6-4-5-11(2)17(12)20-16(22)10-26-18(23)14-9-13(21(24)25)7-8-15(14)19/h4-9H,3,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 376.80 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2700954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).