N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide

C11H10BrClN2O4 — CID 131862024

IUPACN-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1c(Br)cc(C)c(C(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10BrClN2O4/c1-5-3-7(12)10(14-6(2)16)11(15(18)19)9(5)8(17)4-13/h3H,4H2,1-2H3,(H,14,16)
InChIKeyIRAFLJBOXLWISE-UHFFFAOYSA-N
MW349.57 g/mol
LogP3.05
Rot. Bonds4

About N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide

N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide (PubChem CID 131862024) has the molecular formula C11H10BrClN2O4 and a molecular weight of 349.57 g/mol. Its IUPAC name is N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide
PubChem CID131862024
Molecular FormulaC11H10BrClN2O4
Molecular Weight349.57 g/mol
Exact Mass347.95
IUPAC NameN-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1c(Br)cc(C)c(C(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10BrClN2O4/c1-5-3-7(12)10(14-6(2)16)11(15(18)19)9(5)8(17)4-13/h3H,4H2,1-2H3,(H,14,16)
InChIKeyIRAFLJBOXLWISE-UHFFFAOYSA-N
XLogP3.05
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.57
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-chloro-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide
CID 131861925
4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid
CID 87396056
N-(4-bromo-2,6-dichloro-3-nitrophenyl)acetamide
CID 12622271
N-(6-bromo-4-nitro-2,3-dihydro-1H-inden-5-yl)acetamide
CID 146380434
1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
N-(3-acetamido-6-methyl-2,4-dinitrophenyl)acetamide
CID 102249243
N-(2-bromo-3-chloro-4-methyl-6-nitrophenyl)acetamide
CID 75124042
1-(2-bromo-4-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004198
N-(3,4,6-trichloro-2-nitrophenyl)acetamide
CID 4582781
6-bromo-3-methyl-2-nitrobenzoyl chloride
CID 130787895
2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
CID 171017372
1-(2-bromo-3-methyl-5-nitrophenyl)-2-chloroethanone
CID 131404425

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide?
The IUPAC name of N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide (CID 131862024) is N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide?
The canonical SMILES for N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide is CC(=O)Nc1c(Br)cc(C)c(C(=O)CCl)c1[N+](=O)[O-].
What is the InChIKey of N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide?
The InChIKey is IRAFLJBOXLWISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O4/c1-5-3-7(12)10(14-6(2)16)11(15(18)19)9(5)8(17)4-13/h3H,4H2,1-2H3,(H,14,16).
What are the key properties of N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide?
N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide has a molecular weight of 349.57 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-chloroacetyl)-4-methyl-2-nitrophenyl]acetamide is sourced from PubChem (CID 131862024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).