1-(2,2-dimethylpropyl)-3-nitrobenzene

C11H15NO2 — CID 13119626

IUPAC1-(2,2-dimethylpropyl)-3-nitrobenzene
SMILESCC(C)(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO2/c1-11(2,3)8-9-5-4-6-10(7-9)12(13)14/h4-7H,8H2,1-3H3
InChIKeyQTGKWAMIPSYTKS-UHFFFAOYSA-N
MW193.25 g/mol
LogP3.18
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-3-nitrobenzene

1-(2,2-dimethylpropyl)-3-nitrobenzene (PubChem CID 13119626) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-nitrobenzene
PubChem CID13119626
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-(2,2-dimethylpropyl)-3-nitrobenzene
SMILESCC(C)(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO2/c1-11(2,3)8-9-5-4-6-10(7-9)12(13)14/h4-7H,8H2,1-3H3
InChIKeyQTGKWAMIPSYTKS-UHFFFAOYSA-N
XLogP3.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 53.18
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

2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
CID 14316804
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 84751814
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747123
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
sodium 2-(3-nitrophenyl)acetate
CID 20571503

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-nitrobenzene?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-nitrobenzene (CID 13119626) is 1-(2,2-dimethylpropyl)-3-nitrobenzene.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-nitrobenzene?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-nitrobenzene is CC(C)(C)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-nitrobenzene?
The InChIKey is QTGKWAMIPSYTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(2,3)8-9-5-4-6-10(7-9)12(13)14/h4-7H,8H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-nitrobenzene?
1-(2,2-dimethylpropyl)-3-nitrobenzene has a molecular weight of 193.25 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-nitrobenzene is sourced from PubChem (CID 13119626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).