ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate

C11H12Br2N2O4 — CID 56651777

IUPACethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate
SMILESCCOC(=O)NC(c1ccccc1)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C11H12Br2N2O4/c1-2-19-10(16)14-9(11(12,13)15(17)18)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,16)
InChIKeyJVQCSUJHOAGYTK-UHFFFAOYSA-N
MW396.04 g/mol
LogP3.19
Rot. Bonds5

About ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate

ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate (PubChem CID 56651777) has the molecular formula C11H12Br2N2O4 and a molecular weight of 396.04 g/mol. Its IUPAC name is ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate
PubChem CID56651777
Molecular FormulaC11H12Br2N2O4
Molecular Weight396.04 g/mol
Exact Mass393.92
IUPAC Nameethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate
SMILESCCOC(=O)NC(c1ccccc1)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C11H12Br2N2O4/c1-2-19-10(16)14-9(11(12,13)15(17)18)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,16)
InChIKeyJVQCSUJHOAGYTK-UHFFFAOYSA-N
XLogP3.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.04
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate
CID 56651780
ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 56652475
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
CID 7315555
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
ethyl N-[(E)-4-nitro-1-phenylpent-1-en-3-yl]carbamate
CID 146187249
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
ethyl N-[2,2-difluoro-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]carbamate
CID 15259432
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548
ethyl N-[(1R,2R)-2-bromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitropropyl]carbamate
CID 56652473
tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate
CID 140557328

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate?
The IUPAC name of ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate (CID 56651777) is ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate.
What is the SMILES notation for ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate?
The canonical SMILES for ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate is CCOC(=O)NC(c1ccccc1)C(Br)(Br)[N+](=O)[O-].
What is the InChIKey of ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate?
The InChIKey is JVQCSUJHOAGYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O4/c1-2-19-10(16)14-9(11(12,13)15(17)18)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,14,16).
What are the key properties of ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate?
ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate has a molecular weight of 396.04 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate is sourced from PubChem (CID 56651777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).