1-ethenyl-2-nitro-4-propan-2-ylbenzene

C11H13NO2 — CID 19936978

IUPAC1-ethenyl-2-nitro-4-propan-2-ylbenzene
SMILESC=Cc1ccc(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO2/c1-4-9-5-6-10(8(2)3)7-11(9)12(13)14/h4-8H,1H2,2-3H3
InChIKeyARBREPMZQZCFKJ-UHFFFAOYSA-N
MW191.23 g/mol
LogP3.36
Rot. Bonds3

About 1-ethenyl-2-nitro-4-propan-2-ylbenzene

1-ethenyl-2-nitro-4-propan-2-ylbenzene (PubChem CID 19936978) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-ethenyl-2-nitro-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-ethenyl-2-nitro-4-propan-2-ylbenzene
PubChem CID19936978
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-ethenyl-2-nitro-4-propan-2-ylbenzene
SMILESC=Cc1ccc(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO2/c1-4-9-5-6-10(8(2)3)7-11(9)12(13)14/h4-8H,1H2,2-3H3
InChIKeyARBREPMZQZCFKJ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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'}

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Related Compounds

CID 158735382
CID 158735382
copper;2-nitro-4-propan-2-ylbenzoic acid
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1-(methoxymethyl)-2-nitro-4-propan-2-ylbenzene
CID 156841490
1-ethenyl-2-methoxy-4-propan-2-ylbenzene
CID 67419573
2-ethenyl-4-propan-2-yl-1-[(Z)-prop-1-enyl]benzene
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3-ethenyl-4-nitrophenol
CID 18352402
1-(4-ethenyl-3-nitrophenyl)piperidine
CID 67906048
2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene
CID 144540108
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
1-ethenyl-3-nitro-5-propan-2-ylbenzene
CID 118269518
chloro-[3-hydroxy-3-(2-nitro-4-propan-2-ylphenyl)propyl]mercury
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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-nitro-4-propan-2-ylbenzene?
The IUPAC name of 1-ethenyl-2-nitro-4-propan-2-ylbenzene (CID 19936978) is 1-ethenyl-2-nitro-4-propan-2-ylbenzene.
What is the SMILES notation for 1-ethenyl-2-nitro-4-propan-2-ylbenzene?
The canonical SMILES for 1-ethenyl-2-nitro-4-propan-2-ylbenzene is C=Cc1ccc(C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-ethenyl-2-nitro-4-propan-2-ylbenzene?
The InChIKey is ARBREPMZQZCFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-4-9-5-6-10(8(2)3)7-11(9)12(13)14/h4-8H,1H2,2-3H3.
What are the key properties of 1-ethenyl-2-nitro-4-propan-2-ylbenzene?
1-ethenyl-2-nitro-4-propan-2-ylbenzene has a molecular weight of 191.23 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-nitro-4-propan-2-ylbenzene is sourced from PubChem (CID 19936978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).