1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene

C12H15Br2NO5 — CID 63629439

IUPAC1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
SMILESCCOC(COc1c(Br)cc([N+](=O)[O-])cc1Br)OCC
InChIInChI=1S/C12H15Br2NO5/c1-3-18-11(19-4-2)7-20-12-9(13)5-8(15(16)17)6-10(12)14/h5-6,11H,3-4,7H2,1-2H3
InChIKeyXQUKTARPPGMTHT-UHFFFAOYSA-N
MW413.06 g/mol
LogP3.90
Rot. Bonds8

About 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene

1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene (PubChem CID 63629439) has the molecular formula C12H15Br2NO5 and a molecular weight of 413.06 g/mol. Its IUPAC name is 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
PubChem CID63629439
Molecular FormulaC12H15Br2NO5
Molecular Weight413.06 g/mol
Exact Mass410.93
IUPAC Name1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
SMILESCCOC(COc1c(Br)cc([N+](=O)[O-])cc1Br)OCC
InChIInChI=1S/C12H15Br2NO5/c1-3-18-11(19-4-2)7-20-12-9(13)5-8(15(16)17)6-10(12)14/h5-6,11H,3-4,7H2,1-2H3
InChIKeyXQUKTARPPGMTHT-UHFFFAOYSA-N
XLogP3.90
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.06
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
2-chloro-3-(2,6-dibromo-4-nitrophenoxy)propanoic acid
CID 113398047
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
CID 63629148
2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 63628413
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197
1-bromo-3-(chloromethyl)-2-methoxy-5-nitrobenzene
CID 171007712

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene?
The IUPAC name of 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene (CID 63629439) is 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene.
What is the SMILES notation for 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene?
The canonical SMILES for 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene is CCOC(COc1c(Br)cc([N+](=O)[O-])cc1Br)OCC.
What is the InChIKey of 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene?
The InChIKey is XQUKTARPPGMTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO5/c1-3-18-11(19-4-2)7-20-12-9(13)5-8(15(16)17)6-10(12)14/h5-6,11H,3-4,7H2,1-2H3.
What are the key properties of 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene?
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene has a molecular weight of 413.06 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene is sourced from PubChem (CID 63629439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).