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

C12H17NO3 — CID 112827923

IUPAC1-(3,3-dimethylbutoxy)-2-nitrobenzene
SMILESCC(C)(C)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO3/c1-12(2,3)8-9-16-11-7-5-4-6-10(11)13(14)15/h4-7H,8-9H2,1-3H3
InChIKeyCVXODIBAFSPQMU-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.41
Rot. Bonds4

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

1-(3,3-dimethylbutoxy)-2-nitrobenzene (PubChem CID 112827923) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-2-nitrobenzene
PubChem CID112827923
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(3,3-dimethylbutoxy)-2-nitrobenzene
SMILESCC(C)(C)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO3/c1-12(2,3)8-9-16-11-7-5-4-6-10(11)13(14)15/h4-7H,8-9H2,1-3H3
InChIKeyCVXODIBAFSPQMU-UHFFFAOYSA-N
XLogP3.41
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.41
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

2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
1-(3,3-dimethylbutoxy)-3-fluoro-2-nitrobenzene
CID 66233603
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-2-nitrobenzene?
The IUPAC name of 1-(3,3-dimethylbutoxy)-2-nitrobenzene (CID 112827923) is 1-(3,3-dimethylbutoxy)-2-nitrobenzene.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-2-nitrobenzene?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-2-nitrobenzene is CC(C)(C)CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(3,3-dimethylbutoxy)-2-nitrobenzene?
The InChIKey is CVXODIBAFSPQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)8-9-16-11-7-5-4-6-10(11)13(14)15/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-2-nitrobenzene?
1-(3,3-dimethylbutoxy)-2-nitrobenzene has a molecular weight of 223.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-2-nitrobenzene is sourced from PubChem (CID 112827923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).