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

C11H11ClFNO2 — CID 170499767

IUPAC1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
SMILESCc1cc(F)c(C=CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClFNO2/c1-8-6-10(13)9(4-2-3-5-12)7-11(8)14(15)16/h2,4,6-7H,3,5H2,1H3
InChIKeyKOMDVTHNDDYZFH-UHFFFAOYSA-N
MW243.66 g/mol
LogP3.68
Rot. Bonds4

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

1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene (PubChem CID 170499767) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
PubChem CID170499767
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
SMILESCc1cc(F)c(C=CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClFNO2/c1-8-6-10(13)9(4-2-3-5-12)7-11(8)14(15)16/h2,4,6-7H,3,5H2,1H3
InChIKeyKOMDVTHNDDYZFH-UHFFFAOYSA-N
XLogP3.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 53.68
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-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072
N-[4-(2-fluoro-4-methyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489316
2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol
CID 170499805
5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
CID 170499722
methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169478246
1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
CID 170499578
1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
CID 67175932
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
4-(4-chlorobut-1-enyl)-2,5-difluorobenzonitrile
CID 170499521
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene?
The IUPAC name of 1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene (CID 170499767) is 1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene.
What is the SMILES notation for 1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene?
The canonical SMILES for 1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene is Cc1cc(F)c(C=CCCCl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene?
The InChIKey is KOMDVTHNDDYZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/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-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene?
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene has a molecular weight of 243.66 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene is sourced from PubChem (CID 170499767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).