1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene

C18H21NO3 — CID 23434361

IUPAC1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H21NO3/c1-12-10-17(13(2)9-16(12)19(20)21)22-15-8-6-7-14(11-15)18(3,4)5/h6-11H,1-5H3
InChIKeyIPIKUMFVECAFKT-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.30
Rot. Bonds3

About 1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene

1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene (PubChem CID 23434361) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene
PubChem CID23434361
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H21NO3/c1-12-10-17(13(2)9-16(12)19(20)21)22-15-8-6-7-14(11-15)18(3,4)5/h6-11H,1-5H3
InChIKeyIPIKUMFVECAFKT-UHFFFAOYSA-N
XLogP5.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.30
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-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene?
The IUPAC name of 1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene (CID 23434361) is 1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene.
What is the SMILES notation for 1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene?
The canonical SMILES for 1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])c(C)cc1Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene?
The InChIKey is IPIKUMFVECAFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-10-17(13(2)9-16(12)19(20)21)22-15-8-6-7-14(11-15)18(3,4)5/h6-11H,1-5H3.
What are the key properties of 1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene?
1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene has a molecular weight of 299.37 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene is sourced from PubChem (CID 23434361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).