4-methyl-2-(3-methylbutoxy)-1-nitrobenzene

C12H17NO3 — CID 66999028

IUPAC4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(OCCC(C)C)c1
InChIInChI=1S/C12H17NO3/c1-9(2)6-7-16-12-8-10(3)4-5-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXTZCYAGYZAYECL-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.33
Rot. Bonds5

About 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene

4-methyl-2-(3-methylbutoxy)-1-nitrobenzene (PubChem CID 66999028) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene.

Molecular Properties

Compound Name4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
PubChem CID66999028
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(OCCC(C)C)c1
InChIInChI=1S/C12H17NO3/c1-9(2)6-7-16-12-8-10(3)4-5-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyXTZCYAGYZAYECL-UHFFFAOYSA-N
XLogP3.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.33
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

ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium
CID 7442936
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
1-fluoro-4-methyl-2-(3-methylbutoxy)benzene
CID 64854132
N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine
CID 2966260
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene?
The IUPAC name of 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene (CID 66999028) is 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene.
What is the SMILES notation for 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene?
The canonical SMILES for 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene is Cc1ccc([N+](=O)[O-])c(OCCC(C)C)c1.
What is the InChIKey of 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene?
The InChIKey is XTZCYAGYZAYECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(2)6-7-16-12-8-10(3)4-5-11(12)13(14)15/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene?
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene has a molecular weight of 223.27 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-methylbutoxy)-1-nitrobenzene is sourced from PubChem (CID 66999028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).