N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide

C12H13Br3N2O5 — CID 45277833

IUPACN-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide
SMILESCOc1cc(Br)c(C(NC(C)=O)C(Br)(Br)[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H13Br3N2O5/c1-6(18)16-11(12(14,15)17(19)20)7-4-9(21-2)10(22-3)5-8(7)13/h4-5,11H,1-3H3,(H,16,18)
InChIKeyGVJMVDQOCCLHNQ-UHFFFAOYSA-N
MW504.96 g/mol
LogP3.36
Rot. Bonds6

About N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide

N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide (PubChem CID 45277833) has the molecular formula C12H13Br3N2O5 and a molecular weight of 504.96 g/mol. Its IUPAC name is N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide.

Molecular Properties

Compound NameN-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide
PubChem CID45277833
Molecular FormulaC12H13Br3N2O5
Molecular Weight504.96 g/mol
Exact Mass501.84
IUPAC NameN-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide
SMILESCOc1cc(Br)c(C(NC(C)=O)C(Br)(Br)[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H13Br3N2O5/c1-6(18)16-11(12(14,15)17(19)20)7-4-9(21-2)10(22-3)5-8(7)13/h4-5,11H,1-3H3,(H,16,18)
InChIKeyGVJMVDQOCCLHNQ-UHFFFAOYSA-N
XLogP3.36
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate
CID 56652473
(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
CID 78947500
N-[(2-bromo-4,5-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]acetamide
CID 3767206
N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831307
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821
2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223781
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate
CID 28934534
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 55134769

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide?
The IUPAC name of N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide (CID 45277833) is N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide.
What is the SMILES notation for N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide?
The canonical SMILES for N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide is COc1cc(Br)c(C(NC(C)=O)C(Br)(Br)[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide?
The InChIKey is GVJMVDQOCCLHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3N2O5/c1-6(18)16-11(12(14,15)17(19)20)7-4-9(21-2)10(22-3)5-8(7)13/h4-5,11H,1-3H3,(H,16,18).
What are the key properties of N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide?
N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide has a molecular weight of 504.96 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide is sourced from PubChem (CID 45277833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).