1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene

C12H17NO3 — CID 14316804

IUPAC1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
SMILESCC(C)(C)OCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-8-7-10-5-4-6-11(9-10)13(14)15/h4-6,9H,7-8H2,1-3H3
InChIKeyKWNYIBGXQIUESI-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.95
Rot. Bonds4

About 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene

1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene (PubChem CID 14316804) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
PubChem CID14316804
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
SMILESCC(C)(C)OCCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-8-7-10-5-4-6-11(9-10)13(14)15/h4-6,9H,7-8H2,1-3H3
InChIKeyKWNYIBGXQIUESI-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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

O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
CID 157363920
CID 157363920
4-O-[2-(3-nitrophenyl)ethyl] 1-O-propyl benzene-1,4-dicarboxylate
CID 91720637
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene (CID 14316804) is 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene is CC(C)(C)OCCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene?
The InChIKey is KWNYIBGXQIUESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)16-8-7-10-5-4-6-11(9-10)13(14)15/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene?
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene has a molecular weight of 223.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene is sourced from PubChem (CID 14316804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).