3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide

C17H16BrClN2O5 — CID 1406313

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H16BrClN2O5/c1-25-15-7-10(12(18)9-16(15)26-2)3-6-17(22)20-11-4-5-13(19)14(8-11)21(23)24/h4-5,7-9H,3,6H2,1-2H3,(H,20,22)
InChIKeyKLLOOYOSKYDJQI-UHFFFAOYSA-N
MW443.68 g/mol
LogP4.60
Rot. Bonds7

About 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide

3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide (PubChem CID 1406313) has the molecular formula C17H16BrClN2O5 and a molecular weight of 443.68 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide
PubChem CID1406313
Molecular FormulaC17H16BrClN2O5
Molecular Weight443.68 g/mol
Exact Mass441.99
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide
SMILESCOc1cc(Br)c(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H16BrClN2O5/c1-25-15-7-10(12(18)9-16(15)26-2)3-6-17(22)20-11-4-5-13(19)14(8-11)21(23)24/h4-5,7-9H,3,6H2,1-2H3,(H,20,22)
InChIKeyKLLOOYOSKYDJQI-UHFFFAOYSA-N
XLogP4.60
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.68
LogP ≤ 54.60
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

3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 1406314
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
CID 19236734
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-3-(2-chlorophenyl)propanamide
CID 17178923
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406242
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
CID 2071397
2-(2-bromo-4-methylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 1185944
N-(4-chloro-3-nitrophenyl)-3-(3-chlorophenyl)propanamide
CID 1407398
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide (CID 1406313) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide is COc1cc(Br)c(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide?
The InChIKey is KLLOOYOSKYDJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O5/c1-25-15-7-10(12(18)9-16(15)26-2)3-6-17(22)20-11-4-5-13(19)14(8-11)21(23)24/h4-5,7-9H,3,6H2,1-2H3,(H,20,22).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide?
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide has a molecular weight of 443.68 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide is sourced from PubChem (CID 1406313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).