2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine

C12H16N2O3 — CID 10752288

IUPAC2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1N)CC(C)(C)O2
InChIInChI=1S/C12H16N2O3/c1-6-7(2)11-8(5-12(3,4)17-11)10(9(6)13)14(15)16/h5,13H2,1-4H3
InChIKeyQNRVIDFEWYNOAM-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.51
Rot. Bonds1

About 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine

2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine (PubChem CID 10752288) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine
PubChem CID10752288
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1N)CC(C)(C)O2
InChIInChI=1S/C12H16N2O3/c1-6-7(2)11-8(5-12(3,4)17-11)10(9(6)13)14(15)16/h5,13H2,1-4H3
InChIKeyQNRVIDFEWYNOAM-UHFFFAOYSA-N
XLogP2.51
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine?
The IUPAC name of 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine (CID 10752288) is 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine?
The canonical SMILES for 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c([N+](=O)[O-])c1N)CC(C)(C)O2.
What is the InChIKey of 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine?
The InChIKey is QNRVIDFEWYNOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-6-7(2)11-8(5-12(3,4)17-11)10(9(6)13)14(15)16/h5,13H2,1-4H3.
What are the key properties of 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine?
2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine has a molecular weight of 236.27 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10752288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).