4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene

C12H15NO2 — CID 11264197

IUPAC4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene
SMILESCC(C)=CCc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO2/c1-9(2)4-6-11-7-5-10(3)8-12(11)13(14)15/h4-5,7-8H,6H2,1-3H3
InChIKeyHBHAADOTYLMJKP-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.41
Rot. Bonds3

About 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene

4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene (PubChem CID 11264197) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene
PubChem CID11264197
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene
SMILESCC(C)=CCc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO2/c1-9(2)4-6-11-7-5-10(3)8-12(11)13(14)15/h4-5,7-8H,6H2,1-3H3
InChIKeyHBHAADOTYLMJKP-UHFFFAOYSA-N
XLogP3.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.41
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

CID 89213889
CID 89213889
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)methanamine
CID 174777427
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
1,4-dimethyl-2-nitrobenzene
CID 20849377
[4-(deuteriomethyl)-2-nitrophenyl]methanol
CID 58232059
1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene
CID 155580354
[fluorooxy-[(4-methyl-2-nitrophenyl)methyl]phosphoryl] hypofluorite
CID 174548246
4-methyl-2-nitrophenolate
CID 6989903
N-methyl-2-(4-methyl-2-nitrophenyl)-1-phenylethanamine
CID 63199809
3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
7-methyl-3-(3-methylbut-2-enyl)chromen-2-one
CID 134990013
sodium 4-methyl-2-nitrophenolate
CID 12989561

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene?
The IUPAC name of 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene (CID 11264197) is 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene.
What is the SMILES notation for 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene?
The canonical SMILES for 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene is CC(C)=CCc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene?
The InChIKey is HBHAADOTYLMJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(2)4-6-11-7-5-10(3)8-12(11)13(14)15/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene?
4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene has a molecular weight of 205.26 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene is sourced from PubChem (CID 11264197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).