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

C12H16BrNO5 — CID 103588990

IUPAC1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
SMILESCCOC(COc1cc(Br)cc([N+](=O)[O-])c1)OCC
InChIInChI=1S/C12H16BrNO5/c1-3-17-12(18-4-2)8-19-11-6-9(13)5-10(7-11)14(15)16/h5-7,12H,3-4,8H2,1-2H3
InChIKeyGZCWEUBOJAPGBK-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.14
Rot. Bonds8

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

1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene (PubChem CID 103588990) has the molecular formula C12H16BrNO5 and a molecular weight of 334.17 g/mol. Its IUPAC name is 1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
PubChem CID103588990
Molecular FormulaC12H16BrNO5
Molecular Weight334.17 g/mol
Exact Mass333.02
IUPAC Name1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
SMILESCCOC(COc1cc(Br)cc([N+](=O)[O-])c1)OCC
InChIInChI=1S/C12H16BrNO5/c1-3-17-12(18-4-2)8-19-11-6-9(13)5-10(7-11)14(15)16/h5-7,12H,3-4,8H2,1-2H3
InChIKeyGZCWEUBOJAPGBK-UHFFFAOYSA-N
XLogP3.14
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.14
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

1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride
CID 103589524
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 103589397
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene?
The IUPAC name of 1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene (CID 103588990) is 1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene.
What is the SMILES notation for 1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene?
The canonical SMILES for 1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene is CCOC(COc1cc(Br)cc([N+](=O)[O-])c1)OCC.
What is the InChIKey of 1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene?
The InChIKey is GZCWEUBOJAPGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5/c1-3-17-12(18-4-2)8-19-11-6-9(13)5-10(7-11)14(15)16/h5-7,12H,3-4,8H2,1-2H3.
What are the key properties of 1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene?
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene has a molecular weight of 334.17 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene is sourced from PubChem (CID 103588990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).