1-hex-1-en-3-yloxy-4-nitrobenzene

C12H15NO3 — CID 58105900

IUPAC1-hex-1-en-3-yloxy-4-nitrobenzene
SMILESC=CC(CCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-3-5-11(4-2)16-12-8-6-10(7-9-12)13(14)15/h4,6-9,11H,2-3,5H2,1H3
InChIKeyMFQWZRXEHUMLJV-UHFFFAOYSA-N
MW221.26 g/mol
LogP3.33
Rot. Bonds6

About 1-hex-1-en-3-yloxy-4-nitrobenzene

1-hex-1-en-3-yloxy-4-nitrobenzene (PubChem CID 58105900) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-hex-1-en-3-yloxy-4-nitrobenzene.

Molecular Properties

Compound Name1-hex-1-en-3-yloxy-4-nitrobenzene
PubChem CID58105900
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-hex-1-en-3-yloxy-4-nitrobenzene
SMILESC=CC(CCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO3/c1-3-5-11(4-2)16-12-8-6-10(7-9-12)13(14)15/h4,6-9,11H,2-3,5H2,1H3
InChIKeyMFQWZRXEHUMLJV-UHFFFAOYSA-N
XLogP3.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
dimethyl-[1-(4-nitrophenoxy)prop-2-enyl]silane
CID 154086636
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
bis(ethenyl)-[1-(4-nitrophenoxy)ethyl]silane
CID 154117111
1-[1-(4-methoxyphenoxy)prop-2-enyl]-4-nitrobenzene
CID 132506412
1-[1-(4-nitrophenoxy)butyl]pyridin-2-one
CID 139658505
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
[3-[(3R)-hex-1-en-3-yl]oxyphenyl] acetate
CID 102471013
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
N-methyl-4-(4-pentan-2-ylphenoxy)hex-5-enamide
CID 177362391

Frequently Asked Questions

What is the IUPAC name of 1-hex-1-en-3-yloxy-4-nitrobenzene?
The IUPAC name of 1-hex-1-en-3-yloxy-4-nitrobenzene (CID 58105900) is 1-hex-1-en-3-yloxy-4-nitrobenzene.
What is the SMILES notation for 1-hex-1-en-3-yloxy-4-nitrobenzene?
The canonical SMILES for 1-hex-1-en-3-yloxy-4-nitrobenzene is C=CC(CCC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-hex-1-en-3-yloxy-4-nitrobenzene?
The InChIKey is MFQWZRXEHUMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-5-11(4-2)16-12-8-6-10(7-9-12)13(14)15/h4,6-9,11H,2-3,5H2,1H3.
What are the key properties of 1-hex-1-en-3-yloxy-4-nitrobenzene?
1-hex-1-en-3-yloxy-4-nitrobenzene has a molecular weight of 221.26 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-en-3-yloxy-4-nitrobenzene is sourced from PubChem (CID 58105900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).