1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene

C17H23NO2 — CID 11065624

IUPAC1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene
SMILESC=CC/C(CCC)=C(/CCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23NO2/c1-4-7-14(8-5-2)17(9-6-3)15-10-12-16(13-11-15)18(19)20/h4,10-13H,1,5-9H2,2-3H3/b17-14+
InChIKeyDVVIWFPLAUJOOD-SAPNQHFASA-N
MW273.38 g/mol
LogP5.52
Rot. Bonds8

About 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene

1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene (PubChem CID 11065624) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene
PubChem CID11065624
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene
SMILESC=CC/C(CCC)=C(/CCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23NO2/c1-4-7-14(8-5-2)17(9-6-3)15-10-12-16(13-11-15)18(19)20/h4,10-13H,1,5-9H2,2-3H3/b17-14+
InChIKeyDVVIWFPLAUJOOD-SAPNQHFASA-N
XLogP5.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
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1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine
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1-(4-nitrophenyl)octane-1,3-dione
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CID 19298176
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prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
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1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
4-nitro-N-octadecanoylbenzamide
CID 102032095
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CID 5106021

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene?
The IUPAC name of 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene (CID 11065624) is 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene.
What is the SMILES notation for 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene?
The canonical SMILES for 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene is C=CC/C(CCC)=C(/CCC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene?
The InChIKey is DVVIWFPLAUJOOD-SAPNQHFASA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-7-14(8-5-2)17(9-6-3)15-10-12-16(13-11-15)18(19)20/h4,10-13H,1,5-9H2,2-3H3/b17-14+.
What are the key properties of 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene?
1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene has a molecular weight of 273.38 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene is sourced from PubChem (CID 11065624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).