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

C16H13ClN2O5 — CID 978138

IUPACmethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1Cl
InChIInChI=1S/C16H13ClN2O5/c1-9-11(4-3-5-14(9)19(22)23)15(20)18-10-6-7-13(17)12(8-10)16(21)24-2/h3-8H,1-2H3,(H,18,20)
InChIKeyUBADSFXILNNXBV-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.60
Rot. Bonds4

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

methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate (PubChem CID 978138) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
PubChem CID978138
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Namemethyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1Cl
InChIInChI=1S/C16H13ClN2O5/c1-9-11(4-3-5-14(9)19(22)23)15(20)18-10-6-7-13(17)12(8-10)16(21)24-2/h3-8H,1-2H3,(H,18,20)
InChIKeyUBADSFXILNNXBV-UHFFFAOYSA-N
XLogP3.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.60
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 methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate (CID 978138) is methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate is COC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The InChIKey is UBADSFXILNNXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-9-11(4-3-5-14(9)19(22)23)15(20)18-10-6-7-13(17)12(8-10)16(21)24-2/h3-8H,1-2H3,(H,18,20).
What are the key properties of methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate has a molecular weight of 348.74 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(2-methyl-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 978138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).