3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide

C16H12BrCl2N3O6 — CID 2800493

IUPAC3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide
SMILESCOc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12BrCl2N3O6/c1-27-13-10(17)6-11(22(25)26)14(28-2)12(13)15(23)21-16(24)20-9-4-7(18)3-8(19)5-9/h3-6H,1-2H3,(H2,20,21,23,24)
InChIKeyGTGWQSDHBIKXGF-UHFFFAOYSA-N
MW493.10 g/mol
LogP4.64
Rot. Bonds5

About 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide

3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide (PubChem CID 2800493) has the molecular formula C16H12BrCl2N3O6 and a molecular weight of 493.10 g/mol. Its IUPAC name is 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide
PubChem CID2800493
Molecular FormulaC16H12BrCl2N3O6
Molecular Weight493.10 g/mol
Exact Mass490.93
IUPAC Name3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide
SMILESCOc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H12BrCl2N3O6/c1-27-13-10(17)6-11(22(25)26)14(28-2)12(13)15(23)21-16(24)20-9-4-7(18)3-8(19)5-9/h3-6H,1-2H3,(H2,20,21,23,24)
InChIKeyGTGWQSDHBIKXGF-UHFFFAOYSA-N
XLogP4.64
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.10
LogP ≤ 54.64
H-Bond Donors ≤ 52
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

3-chloro-2,6-dimethoxy-5-nitro-N-[(2,4,6-trifluorophenyl)carbamoyl]benzamide
CID 2800501
2,6-dimethoxy-3-nitro-N-[(2,4,6-tribromophenyl)carbamoyl]benzamide
CID 2800369
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358480
3,5-dichloro-4-methoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17050523
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
2,6-dimethoxy-3-nitro-N-[(2,4,6-trimethylphenyl)carbamoyl]benzamide
CID 2800371
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
N-[(2,6-dimethylphenyl)carbamoyl]-2,6-dimethoxy-3-nitrobenzamide
CID 2800381
3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358287
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561
1-(3-bromo-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175722040

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide (CID 2800493) is 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide is COc1c(Br)cc([N+](=O)[O-])c(OC)c1C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide?
The InChIKey is GTGWQSDHBIKXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2N3O6/c1-27-13-10(17)6-11(22(25)26)14(28-2)12(13)15(23)21-16(24)20-9-4-7(18)3-8(19)5-9/h3-6H,1-2H3,(H2,20,21,23,24).
What are the key properties of 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide?
3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide has a molecular weight of 493.10 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,5-dichlorophenyl)carbamoyl]-2,6-dimethoxy-5-nitrobenzamide is sourced from PubChem (CID 2800493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).