ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate

C12H14Br2N2O5 — CID 56651780

IUPACethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate
SMILESCCOC(=O)NC(c1cccc(OC)c1)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C12H14Br2N2O5/c1-3-21-11(17)15-10(12(13,14)16(18)19)8-5-4-6-9(7-8)20-2/h4-7,10H,3H2,1-2H3,(H,15,17)
InChIKeyAOVQXOPOUMSLBG-UHFFFAOYSA-N
MW426.06 g/mol
LogP3.20
Rot. Bonds6

About ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate

ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate (PubChem CID 56651780) has the molecular formula C12H14Br2N2O5 and a molecular weight of 426.06 g/mol. Its IUPAC name is ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate
PubChem CID56651780
Molecular FormulaC12H14Br2N2O5
Molecular Weight426.06 g/mol
Exact Mass423.93
IUPAC Nameethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate
SMILESCCOC(=O)NC(c1cccc(OC)c1)C(Br)(Br)[N+](=O)[O-]
InChIInChI=1S/C12H14Br2N2O5/c1-3-21-11(17)15-10(12(13,14)16(18)19)8-5-4-6-9(7-8)20-2/h4-7,10H,3H2,1-2H3,(H,15,17)
InChIKeyAOVQXOPOUMSLBG-UHFFFAOYSA-N
XLogP3.20
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.06
LogP ≤ 53.20
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-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 56652475
2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 81373790
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylbenzamide
CID 81355155
ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878599
ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878610
2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
CID 81372926
1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate?
The IUPAC name of ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate (CID 56651780) is ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate.
What is the SMILES notation for ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate?
The canonical SMILES for ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate is CCOC(=O)NC(c1cccc(OC)c1)C(Br)(Br)[N+](=O)[O-].
What is the InChIKey of ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate?
The InChIKey is AOVQXOPOUMSLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O5/c1-3-21-11(17)15-10(12(13,14)16(18)19)8-5-4-6-9(7-8)20-2/h4-7,10H,3H2,1-2H3,(H,15,17).
What are the key properties of ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate?
ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate has a molecular weight of 426.06 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate is sourced from PubChem (CID 56651780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).