ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

C16H13ClN2O5 — CID 710881

IUPACethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN2O5/c1-2-24-16(21)12-5-3-4-6-14(12)18-15(20)11-8-7-10(19(22)23)9-13(11)17/h3-9H,2H2,1H3,(H,18,20)
InChIKeyLMMQCPDIOMQXNL-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.68
Rot. Bonds5

About ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 710881) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID710881
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Nameethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H13ClN2O5/c1-2-24-16(21)12-5-3-4-6-14(12)18-15(20)11-8-7-10(19(22)23)9-13(11)17/h3-9H,2H2,1H3,(H,18,20)
InChIKeyLMMQCPDIOMQXNL-UHFFFAOYSA-N
XLogP3.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 710881) is ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is LMMQCPDIOMQXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-2-24-16(21)12-5-3-4-6-14(12)18-15(20)11-8-7-10(19(22)23)9-13(11)17/h3-9H,2H2,1H3,(H,18,20).
What are the key properties of ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 348.74 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 710881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).