1-(2-methylbut-3-en-2-yl)-4-nitrobenzene

C11H13NO2 — CID 167337494

IUPAC1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
SMILESC=CC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO2/c1-4-11(2,3)9-5-7-10(8-6-9)12(13)14/h4-8H,1H2,2-3H3
InChIKeyUKNXYJHXLUZURX-UHFFFAOYSA-N
MW191.23 g/mol
LogP3.06
Rot. Bonds3

About 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene

1-(2-methylbut-3-en-2-yl)-4-nitrobenzene (PubChem CID 167337494) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
PubChem CID167337494
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
SMILESC=CC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO2/c1-4-11(2,3)9-5-7-10(8-6-9)12(13)14/h4-8H,1H2,2-3H3
InChIKeyUKNXYJHXLUZURX-UHFFFAOYSA-N
XLogP3.06
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 53.06
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

2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
CID 117049299
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene
CID 101348126
2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one
CID 11087201
3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione
CID 102590756
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
CID 71976213
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene?
The IUPAC name of 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene (CID 167337494) is 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene?
The canonical SMILES for 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene is C=CC(C)(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene?
The InChIKey is UKNXYJHXLUZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-4-11(2,3)9-5-7-10(8-6-9)12(13)14/h4-8H,1H2,2-3H3.
What are the key properties of 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene?
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene has a molecular weight of 191.23 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-3-en-2-yl)-4-nitrobenzene is sourced from PubChem (CID 167337494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).