ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate

C17H15ClN2O5 — CID 28575292

IUPACethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1Cl
InChIInChI=1S/C17H15ClN2O5/c1-3-25-17(22)13-9-11(7-8-14(13)18)19-16(21)12-5-4-6-15(10(12)2)20(23)24/h4-9H,3H2,1-2H3,(H,19,21)
InChIKeyMPGGDINMSIIBGK-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.99
Rot. Bonds5

About ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate

ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate (PubChem CID 28575292) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
PubChem CID28575292
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Nameethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1Cl
InChIInChI=1S/C17H15ClN2O5/c1-3-25-17(22)13-9-11(7-8-14(13)18)19-16(21)12-5-4-6-15(10(12)2)20(23)24/h4-9H,3H2,1-2H3,(H,19,21)
InChIKeyMPGGDINMSIIBGK-UHFFFAOYSA-N
XLogP3.99
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.99
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

ethyl 2-chloro-4-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 92673713
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 28671455
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 18231124
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate (CID 28575292) is ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate is CCOC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The InChIKey is MPGGDINMSIIBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-3-25-17(22)13-9-11(7-8-14(13)18)19-16(21)12-5-4-6-15(10(12)2)20(23)24/h4-9H,3H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate has a molecular weight of 362.77 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 28575292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).