methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate

C16H13ClN2O5 — CID 956292

IUPACmethyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H13ClN2O5/c1-9-11(4-3-5-14(9)19(22)23)15(20)18-13-8-10(16(21)24-2)6-7-12(13)17/h3-8H,1-2H3,(H,18,20)
InChIKeyMDLHXDJFBNRUMM-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.60
Rot. Bonds4

About methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate

methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate (PubChem CID 956292) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
PubChem CID956292
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Namemethyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H13ClN2O5/c1-9-11(4-3-5-14(9)19(22)23)15(20)18-13-8-10(16(21)24-2)6-7-12(13)17/h3-8H,1-2H3,(H,18,20)
InChIKeyMDLHXDJFBNRUMM-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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Related Compounds

Methyl 3-(acetylamino)-4-chlorobenzoate
CID 820781
Methyl 3-{[(2e)-3-(3-nitrophenyl)prop-2-enoyl]amino}benzoate
CID 692360
3-Nitrobenzyl 3-(acetylamino)-4-methylbenzoate
CID 891303
3-Nitrobenzyl 3-(propionylamino)benzoate
CID 891541
Propyl 4-chloro-3-[(4-phenylbenzoyl)amino]benzoate
CID 1732058
[2-(3-Cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2350847
[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405965
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4234768
Ethyl 3-{[3-(3-nitrophenyl)acryloyl]amino}benzoate
CID 5394298
3-(3-Nitro-benzoylamino)-benzoic acid methyl ester
CID 834750
Methyl 3-nitro-5-[(2-phenylacetyl)amino]benzoate
CID 11849546
4-Chloro-7-[(3-nitrobenzoyl)amino]-3-(propyloxy)-1H-2-benzopyran-1-one
CID 10453759

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate (CID 956292) is methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
The InChIKey is MDLHXDJFBNRUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-9-11(4-3-5-14(9)19(22)23)15(20)18-13-8-10(16(21)24-2)6-7-12(13)17/h3-8H,1-2H3,(H,18,20).
What are the key properties of methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate?
methyl 4-chloro-3-[(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 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 956292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).