2,2-dimethyl-5-nitro-3H-1-benzofuran

C10H11NO3 — CID 14277271

IUPAC2,2-dimethyl-5-nitro-3H-1-benzofuran
SMILESCC1(C)Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C10H11NO3/c1-10(2)6-7-5-8(11(12)13)3-4-9(7)14-10/h3-5H,6H2,1-2H3
InChIKeyIRMJENJPAMHVRK-UHFFFAOYSA-N
MW193.20 g/mol
LogP2.31
Rot. Bonds1

About 2,2-dimethyl-5-nitro-3H-1-benzofuran

2,2-dimethyl-5-nitro-3H-1-benzofuran (PubChem CID 14277271) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 2,2-dimethyl-5-nitro-3H-1-benzofuran.

Molecular Properties

Compound Name2,2-dimethyl-5-nitro-3H-1-benzofuran
PubChem CID14277271
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name2,2-dimethyl-5-nitro-3H-1-benzofuran
SMILESCC1(C)Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C10H11NO3/c1-10(2)6-7-5-8(11(12)13)3-4-9(7)14-10/h3-5H,6H2,1-2H3
InChIKeyIRMJENJPAMHVRK-UHFFFAOYSA-N
XLogP2.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 52.31
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 2,2-dimethyl-5-nitro-3H-1-benzofuran?
The IUPAC name of 2,2-dimethyl-5-nitro-3H-1-benzofuran (CID 14277271) is 2,2-dimethyl-5-nitro-3H-1-benzofuran.
What is the SMILES notation for 2,2-dimethyl-5-nitro-3H-1-benzofuran?
The canonical SMILES for 2,2-dimethyl-5-nitro-3H-1-benzofuran is CC1(C)Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2,2-dimethyl-5-nitro-3H-1-benzofuran?
The InChIKey is IRMJENJPAMHVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-10(2)6-7-5-8(11(12)13)3-4-9(7)14-10/h3-5H,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-nitro-3H-1-benzofuran?
2,2-dimethyl-5-nitro-3H-1-benzofuran has a molecular weight of 193.20 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-nitro-3H-1-benzofuran is sourced from PubChem (CID 14277271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).