1-methoxy-4-(2-methyl-2-nitrobutyl)benzene

C12H17NO3 — CID 22640818

IUPAC1-methoxy-4-(2-methyl-2-nitrobutyl)benzene
SMILESCCC(C)(Cc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H17NO3/c1-4-12(2,13(14)15)9-10-5-7-11(16-3)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyDSFCDOXRZCBHHH-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.68
Rot. Bonds5

About 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene

1-methoxy-4-(2-methyl-2-nitrobutyl)benzene (PubChem CID 22640818) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(2-methyl-2-nitrobutyl)benzene
PubChem CID22640818
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-methoxy-4-(2-methyl-2-nitrobutyl)benzene
SMILESCCC(C)(Cc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C12H17NO3/c1-4-12(2,13(14)15)9-10-5-7-11(16-3)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyDSFCDOXRZCBHHH-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene?
The IUPAC name of 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene (CID 22640818) is 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene.
What is the SMILES notation for 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene?
The canonical SMILES for 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene is CCC(C)(Cc1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene?
The InChIKey is DSFCDOXRZCBHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-12(2,13(14)15)9-10-5-7-11(16-3)8-6-10/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene?
1-methoxy-4-(2-methyl-2-nitrobutyl)benzene has a molecular weight of 223.27 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2-methyl-2-nitrobutyl)benzene is sourced from PubChem (CID 22640818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).