1-(3-methylbutoxy)-2-nitrobenzene

C11H15NO3 — CID 66612844

IUPAC1-(3-methylbutoxy)-2-nitrobenzene
SMILESCC(C)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15NO3/c1-9(2)7-8-15-11-6-4-3-5-10(11)12(13)14/h3-6,9H,7-8H2,1-2H3
InChIKeySDEWPXZSFLATFT-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.02
Rot. Bonds5

About 1-(3-methylbutoxy)-2-nitrobenzene

1-(3-methylbutoxy)-2-nitrobenzene (PubChem CID 66612844) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-(3-methylbutoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-methylbutoxy)-2-nitrobenzene
PubChem CID66612844
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name1-(3-methylbutoxy)-2-nitrobenzene
SMILESCC(C)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15NO3/c1-9(2)7-8-15-11-6-4-3-5-10(11)12(13)14/h3-6,9H,7-8H2,1-2H3
InChIKeySDEWPXZSFLATFT-UHFFFAOYSA-N
XLogP3.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.02
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

4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
2-ethoxy-4-(2-nitrophenoxy)butanoic acid
CID 63073978
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutoxy)-2-nitrobenzene?
The IUPAC name of 1-(3-methylbutoxy)-2-nitrobenzene (CID 66612844) is 1-(3-methylbutoxy)-2-nitrobenzene.
What is the SMILES notation for 1-(3-methylbutoxy)-2-nitrobenzene?
The canonical SMILES for 1-(3-methylbutoxy)-2-nitrobenzene is CC(C)CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methylbutoxy)-2-nitrobenzene?
The InChIKey is SDEWPXZSFLATFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-9(2)7-8-15-11-6-4-3-5-10(11)12(13)14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-(3-methylbutoxy)-2-nitrobenzene?
1-(3-methylbutoxy)-2-nitrobenzene has a molecular weight of 209.25 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxy)-2-nitrobenzene is sourced from PubChem (CID 66612844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).