ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate

C14H18Br2N2O6 — CID 56652473

IUPACethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate
SMILESCCOC(=O)N[C@H](c1cc(OC)c(OC)cc1Br)[C@@](C)(Br)[N+](=O)[O-]
InChIInChI=1S/C14H18Br2N2O6/c1-5-24-13(19)17-12(14(2,16)18(20)21)8-6-10(22-3)11(23-4)7-9(8)15/h6-7,12H,5H2,1-4H3,(H,17,19)/t12-,14+/m1/s1
InChIKeyXSWQQLDGFYXTLI-OCCSQVGLSA-N
MW470.11 g/mol
LogP3.64
Rot. Bonds7

About ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate

ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate (PubChem CID 56652473) has the molecular formula C14H18Br2N2O6 and a molecular weight of 470.11 g/mol. Its IUPAC name is ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate
PubChem CID56652473
Molecular FormulaC14H18Br2N2O6
Molecular Weight470.11 g/mol
Exact Mass467.95
IUPAC Nameethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate
SMILESCCOC(=O)N[C@H](c1cc(OC)c(OC)cc1Br)[C@@](C)(Br)[N+](=O)[O-]
InChIInChI=1S/C14H18Br2N2O6/c1-5-24-13(19)17-12(14(2,16)18(20)21)8-6-10(22-3)11(23-4)7-9(8)15/h6-7,12H,5H2,1-4H3,(H,17,19)/t12-,14+/m1/s1
InChIKeyXSWQQLDGFYXTLI-OCCSQVGLSA-N
XLogP3.64
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.11
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide
CID 45277833
ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 56652475
ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate
CID 56651780
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 10345147
N-[(2-bromo-4,5-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]acetamide
CID 3767206

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate?
The IUPAC name of ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate (CID 56652473) is ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate.
What is the SMILES notation for ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate?
The canonical SMILES for ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate is CCOC(=O)N[C@H](c1cc(OC)c(OC)cc1Br)[C@@](C)(Br)[N+](=O)[O-].
What is the InChIKey of ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate?
The InChIKey is XSWQQLDGFYXTLI-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H18Br2N2O6/c1-5-24-13(19)17-12(14(2,16)18(20)21)8-6-10(22-3)11(23-4)7-9(8)15/h6-7,12H,5H2,1-4H3,(H,17,19)/t12-,14+/m1/s1.
What are the key properties of ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate?
ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate has a molecular weight of 470.11 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate is sourced from PubChem (CID 56652473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).