5-tert-butyl-2,7-dinitro-1-benzofuran

C12H12N2O5 — CID 121008664

IUPAC5-tert-butyl-2,7-dinitro-1-benzofuran
SMILESCC(C)(C)c1cc([N+](=O)[O-])c2oc([N+](=O)[O-])cc2c1
InChIInChI=1S/C12H12N2O5/c1-12(2,3)8-4-7-5-10(14(17)18)19-11(7)9(6-8)13(15)16/h4-6H,1-3H3
InChIKeyNUKVGJBQIBAHRN-UHFFFAOYSA-N
MW264.24 g/mol
LogP3.55
Rot. Bonds2

About 5-tert-butyl-2,7-dinitro-1-benzofuran

5-tert-butyl-2,7-dinitro-1-benzofuran (PubChem CID 121008664) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 5-tert-butyl-2,7-dinitro-1-benzofuran.

Molecular Properties

Compound Name5-tert-butyl-2,7-dinitro-1-benzofuran
PubChem CID121008664
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name5-tert-butyl-2,7-dinitro-1-benzofuran
SMILESCC(C)(C)c1cc([N+](=O)[O-])c2oc([N+](=O)[O-])cc2c1
InChIInChI=1S/C12H12N2O5/c1-12(2,3)8-4-7-5-10(14(17)18)19-11(7)9(6-8)13(15)16/h4-6H,1-3H3
InChIKeyNUKVGJBQIBAHRN-UHFFFAOYSA-N
XLogP3.55
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-tert-butyl-2,7-dinitro-1-benzofuran?
The IUPAC name of 5-tert-butyl-2,7-dinitro-1-benzofuran (CID 121008664) is 5-tert-butyl-2,7-dinitro-1-benzofuran.
What is the SMILES notation for 5-tert-butyl-2,7-dinitro-1-benzofuran?
The canonical SMILES for 5-tert-butyl-2,7-dinitro-1-benzofuran is CC(C)(C)c1cc([N+](=O)[O-])c2oc([N+](=O)[O-])cc2c1.
What is the InChIKey of 5-tert-butyl-2,7-dinitro-1-benzofuran?
The InChIKey is NUKVGJBQIBAHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-12(2,3)8-4-7-5-10(14(17)18)19-11(7)9(6-8)13(15)16/h4-6H,1-3H3.
What are the key properties of 5-tert-butyl-2,7-dinitro-1-benzofuran?
5-tert-butyl-2,7-dinitro-1-benzofuran has a molecular weight of 264.24 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,7-dinitro-1-benzofuran is sourced from PubChem (CID 121008664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).