1-(2-methoxy-2-methylpropyl)-3-nitrobenzene

C11H15NO3 — CID 14316807

IUPAC1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
SMILESCOC(C)(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO3/c1-11(2,15-3)8-9-5-4-6-10(7-9)12(13)14/h4-7H,8H2,1-3H3
InChIKeyCETNGAFXXVBGQL-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.56
Rot. Bonds4

About 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene

1-(2-methoxy-2-methylpropyl)-3-nitrobenzene (PubChem CID 14316807) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
PubChem CID14316807
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
SMILESCOC(C)(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO3/c1-11(2,15-3)8-9-5-4-6-10(7-9)12(13)14/h4-7H,8H2,1-3H3
InChIKeyCETNGAFXXVBGQL-UHFFFAOYSA-N
XLogP2.56
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
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
sodium 2-(3-nitrophenyl)acetate
CID 20571503
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanenitrile
CID 84751814
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
(2-methoxy-2-methylpropyl)benzene
CID 3842751
2-methyl-3-(3-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747123
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene (CID 14316807) is 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene is COC(C)(C)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene?
The InChIKey is CETNGAFXXVBGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2,15-3)8-9-5-4-6-10(7-9)12(13)14/h4-7H,8H2,1-3H3.
What are the key properties of 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene?
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene has a molecular weight of 209.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-3-nitrobenzene is sourced from PubChem (CID 14316807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).