1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene

C11H12FNO3 — CID 107348688

IUPAC1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene
SMILESC=CCCOCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H12FNO3/c1-2-3-7-16-8-9-5-4-6-10(11(9)12)13(14)15/h2,4-6H,1,3,7-8H2
InChIKeyYUWISKQQLSIOEZ-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.83
Rot. Bonds6

About 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene

1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene (PubChem CID 107348688) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene
PubChem CID107348688
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene
SMILESC=CCCOCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H12FNO3/c1-2-3-7-16-8-9-5-4-6-10(11(9)12)13(14)15/h2,4-6H,1,3,7-8H2
InChIKeyYUWISKQQLSIOEZ-UHFFFAOYSA-N
XLogP2.83
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene
CID 107348769
2-[2-[(2-fluoro-3-nitrophenyl)methoxy]ethyl]thiophene
CID 107348714
3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine
CID 107349963
1-[(3-chlorophenyl)methoxymethyl]-2-fluoro-3-nitrobenzene
CID 107348744
CID 159928766
CID 159928766
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
1-(cyclobutyloxymethyl)-2-fluoro-3-nitrobenzene
CID 107348718
1-(2-fluoroethoxymethyl)-2-methyl-3-nitrobenzene
CID 15058786
(2-nitrophenyl)methanol;3-[(2-nitrophenyl)methoxy]propanal
CID 173315018
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
1,3,5-trichloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzene
CID 107348680

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene?
The IUPAC name of 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene (CID 107348688) is 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene?
The canonical SMILES for 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene is C=CCCOCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene?
The InChIKey is YUWISKQQLSIOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-2-3-7-16-8-9-5-4-6-10(11(9)12)13(14)15/h2,4-6H,1,3,7-8H2.
What are the key properties of 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene?
1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene has a molecular weight of 225.22 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-enoxymethyl)-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 107348688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).