1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene

C11H11BrFNO2 — CID 170498072

IUPAC1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
SMILESCc1cc(F)c(C=CCCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrFNO2/c1-8-6-10(13)9(4-2-3-5-12)7-11(8)14(15)16/h2,4,6-7H,3,5H2,1H3
InChIKeyWHBAGQTXLUCWTN-UHFFFAOYSA-N
MW288.12 g/mol
LogP3.84
Rot. Bonds4

About 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene

1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene (PubChem CID 170498072) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
PubChem CID170498072
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
SMILESCc1cc(F)c(C=CCCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrFNO2/c1-8-6-10(13)9(4-2-3-5-12)7-11(8)14(15)16/h2,4,6-7H,3,5H2,1H3
InChIKeyWHBAGQTXLUCWTN-UHFFFAOYSA-N
XLogP3.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489316
1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
CID 170497851
2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
CID 170498041
4-(4-bromobut-1-enyl)-2,5-difluorobenzaldehyde
CID 170497757
4-(4-bromobut-1-enyl)-2-fluoro-6-nitrophenol
CID 170498109
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
CID 169476351
5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-en-1-ol
CID 169453874
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
9H-fluoren-9-ylmethyl N-[3-(2-fluoro-4-methyl-5-nitrophenyl)prop-2-enyl]carbamate
CID 169470197

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene?
The IUPAC name of 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene (CID 170498072) is 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene.
What is the SMILES notation for 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene?
The canonical SMILES for 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene is Cc1cc(F)c(C=CCCBr)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene?
The InChIKey is WHBAGQTXLUCWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-8-6-10(13)9(4-2-3-5-12)7-11(8)14(15)16/h2,4,6-7H,3,5H2,1H3.
What are the key properties of 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene?
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene has a molecular weight of 288.12 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene is sourced from PubChem (CID 170498072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).