4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene

C15H17NO2 — CID 169219203

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene
SMILESC=C/C=C(\C=C)c1ccc([N+](=O)[O-])c(C(C)C)c1
InChIInChI=1S/C15H17NO2/c1-5-7-12(6-2)13-8-9-15(16(17)18)14(10-13)11(3)4/h5-11H,1-2H2,3-4H3/b12-7+
InChIKeyOWUXAFBIYBOPQC-KPKJPENVSA-N
MW243.31 g/mol
LogP4.47
Rot. Bonds5

About 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene

4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene (PubChem CID 169219203) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene
PubChem CID169219203
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene
SMILESC=C/C=C(\C=C)c1ccc([N+](=O)[O-])c(C(C)C)c1
InChIInChI=1S/C15H17NO2/c1-5-7-12(6-2)13-8-9-15(16(17)18)14(10-13)11(3)4/h5-11H,1-2H2,3-4H3/b12-7+
InChIKeyOWUXAFBIYBOPQC-KPKJPENVSA-N
XLogP4.47
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
3-(1-fluoroethyl)-4-nitrobenzoic acid
CID 174733144
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
1-(3,4-dinitrophenyl)ethyl prop-2-enoate
CID 88709141
3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid
CID 2736544
(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid
CID 155689872
3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
(2-fluoro-4-nitro-5-propan-2-ylphenyl)-methylidene-λ3-iodane
CID 163764010
4-nitro-2,5-di(propan-2-yl)aniline
CID 21491970
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine
CID 63199938

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene (CID 169219203) is 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene is C=C/C=C(\C=C)c1ccc([N+](=O)[O-])c(C(C)C)c1.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene?
The InChIKey is OWUXAFBIYBOPQC-KPKJPENVSA-N. The full InChI is InChI=1S/C15H17NO2/c1-5-7-12(6-2)13-8-9-15(16(17)18)14(10-13)11(3)4/h5-11H,1-2H2,3-4H3/b12-7+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene?
4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene has a molecular weight of 243.31 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene is sourced from PubChem (CID 169219203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).