[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C18H17ClN2O6 — CID 7560253

IUPAC[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-20(10-12-5-3-4-6-16(12)26-2)17(22)11-27-18(23)14-9-13(19)7-8-15(14)21(24)25/h3-9H,10-11H2,1-2H3
InChIKeyASJDCPXCAAZNOB-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.07
Rot. Bonds7

About [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 7560253) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID7560253
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN2O6/c1-20(10-12-5-3-4-6-16(12)26-2)17(22)11-27-18(23)14-9-13(19)7-8-15(14)21(24)25/h3-9H,10-11H2,1-2H3
InChIKeyASJDCPXCAAZNOB-UHFFFAOYSA-N
XLogP3.07
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.07
H-Bond Donors ≤ 50
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-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851976
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193774
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125273
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648687
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286230
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583235
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664239
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193919
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 7864396
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523498
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55401370

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 7560253) is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is COc1ccccc1CN(C)C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is ASJDCPXCAAZNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-20(10-12-5-3-4-6-16(12)26-2)17(22)11-27-18(23)14-9-13(19)7-8-15(14)21(24)25/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 392.80 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 7560253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).