methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate

C16H13ClN2O6 — CID 1279641

IUPACmethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O6/c1-24-14-4-3-11(17)8-13(14)18-15(20)9-5-10(16(21)25-2)7-12(6-9)19(22)23/h3-8H,1-2H3,(H,18,20)
InChIKeyLERAXSFKHRZEGP-UHFFFAOYSA-N
MW364.74 g/mol
LogP3.30
Rot. Bonds5

About methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 1279641) has the molecular formula C16H13ClN2O6 and a molecular weight of 364.74 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID1279641
Molecular FormulaC16H13ClN2O6
Molecular Weight364.74 g/mol
Exact Mass364.05
IUPAC Namemethyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O6/c1-24-14-4-3-11(17)8-13(14)18-15(20)9-5-10(16(21)25-2)7-12(6-9)19(22)23/h3-8H,1-2H3,(H,18,20)
InChIKeyLERAXSFKHRZEGP-UHFFFAOYSA-N
XLogP3.30
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.74
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate
CID 18209003
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
1-N,3-N-bis(2,5-dimethoxyphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 1116125
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 1279650
N-(5-chloro-2-methoxyphenyl)-2-iodo-4-nitrobenzamide
CID 60619551
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate (CID 1279641) is methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is LERAXSFKHRZEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6/c1-24-14-4-3-11(17)8-13(14)18-15(20)9-5-10(16(21)25-2)7-12(6-9)19(22)23/h3-8H,1-2H3,(H,18,20).
What are the key properties of methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 364.74 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 1279641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).