1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene

C10H9Br2NO2 — CID 129137304

IUPAC1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene
SMILESCCC(=C(Br)Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9Br2NO2/c1-2-9(10(11)12)7-3-5-8(6-4-7)13(14)15/h3-6H,2H2,1H3
InChIKeyRRFIIXXLOCDMNT-UHFFFAOYSA-N
MW335.00 g/mol
LogP4.46
Rot. Bonds3

About 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene

1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene (PubChem CID 129137304) has the molecular formula C10H9Br2NO2 and a molecular weight of 335.00 g/mol. Its IUPAC name is 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene
PubChem CID129137304
Molecular FormulaC10H9Br2NO2
Molecular Weight335.00 g/mol
Exact Mass332.90
IUPAC Name1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene
SMILESCCC(=C(Br)Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9Br2NO2/c1-2-9(10(11)12)7-3-5-8(6-4-7)13(14)15/h3-6H,2H2,1H3
InChIKeyRRFIIXXLOCDMNT-UHFFFAOYSA-N
XLogP4.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.00
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-bromo-2-ethylsulfonyl-1-(4-nitrophenyl)butan-1-one
CID 102549925
(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
CID 170561816
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
cesium;hydride;4-nitrobenzoic acid
CID 174438488
ethanol;1-methyl-4-nitrobenzene
CID 91088173
2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane
CID 11526597
2-oxobutyl 4-nitrobenzoate
CID 121296257
2-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene?
The IUPAC name of 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene (CID 129137304) is 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene.
What is the SMILES notation for 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene?
The canonical SMILES for 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene is CCC(=C(Br)Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene?
The InChIKey is RRFIIXXLOCDMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2NO2/c1-2-9(10(11)12)7-3-5-8(6-4-7)13(14)15/h3-6H,2H2,1H3.
What are the key properties of 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene?
1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene has a molecular weight of 335.00 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dibromobut-1-en-2-yl)-4-nitrobenzene is sourced from PubChem (CID 129137304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).