1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene

C14H19NO3 — CID 55016500

IUPAC1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
SMILESCCCCOc1ccc(/C=C(/CC)[N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO3/c1-3-5-10-18-14-8-6-12(7-9-14)11-13(4-2)15(16)17/h6-9,11H,3-5,10H2,1-2H3/b13-11-
InChIKeyNOZFBPQKCRTAQX-QBFSEMIESA-N
MW249.31 g/mol
LogP3.89
Rot. Bonds7

About 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene

1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene (PubChem CID 55016500) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
PubChem CID55016500
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
SMILESCCCCOc1ccc(/C=C(/CC)[N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO3/c1-3-5-10-18-14-8-6-12(7-9-14)11-13(4-2)15(16)17/h6-9,11H,3-5,10H2,1-2H3/b13-11-
InChIKeyNOZFBPQKCRTAQX-QBFSEMIESA-N
XLogP3.89
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
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1-(2-nitrobut-1-enyl)-3-propoxybenzene
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2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
1,4-bis[2,2-bis(4-butoxyphenyl)ethenyl]benzene
CID 102046823
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CID 150699958
[3-(4-methoxyphenyl)-2-nitroprop-2-enyl] octadecanoate
CID 70359080
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
3-(2-nitrobut-1-enyl)furan
CID 76987046
1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene
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formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
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CID 4258205

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene (CID 55016500) is 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene is CCCCOc1ccc(/C=C(/CC)[N+](=O)[O-])cc1.
What is the InChIKey of 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene?
The InChIKey is NOZFBPQKCRTAQX-QBFSEMIESA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-5-10-18-14-8-6-12(7-9-14)11-13(4-2)15(16)17/h6-9,11H,3-5,10H2,1-2H3/b13-11-.
What are the key properties of 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene?
1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene has a molecular weight of 249.31 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 55016500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).