methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate

C16H13ClN2O6 — CID 2590771

IUPACmethyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(OC)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O6/c1-24-14-4-3-11(8-13(14)17)18-15(20)9-5-10(16(21)25-2)7-12(6-9)19(22)23/h3-8H,1-2H3,(H,18,20)
InChIKeyHYNBLOPLBFFWCV-UHFFFAOYSA-N
MW364.74 g/mol
LogP3.30
Rot. Bonds5

About methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 2590771) has the molecular formula C16H13ClN2O6 and a molecular weight of 364.74 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID2590771
Molecular FormulaC16H13ClN2O6
Molecular Weight364.74 g/mol
Exact Mass364.05
IUPAC Namemethyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(OC)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN2O6/c1-24-14-4-3-11(8-13(14)17)18-15(20)9-5-10(16(21)25-2)7-12(6-9)19(22)23/h3-8H,1-2H3,(H,18,20)
InChIKeyHYNBLOPLBFFWCV-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-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-[[3-(difluoromethoxy)-4-methoxyphenyl]carbamoyl]-5-nitrobenzoate
CID 38082437
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
CID 3548718
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate
CID 18209003

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate (CID 2590771) is methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2ccc(OC)c(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is HYNBLOPLBFFWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6/c1-24-14-4-3-11(8-13(14)17)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-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(3-chloro-4-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-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 2590771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).