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

C12H17ClN2O3 — CID 19078590

IUPAC2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1N)CC(C)(C)O2.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-6-7(2)11-8(5-12(3,4)17-11)10(9(6)13)14(15)16;/h5,13H2,1-4H3;1H
InChIKeyPGXBMMBOQTXPKH-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.93
Rot. Bonds1

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

2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride (PubChem CID 19078590) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride.

Molecular Properties

Compound Name2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride
PubChem CID19078590
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride
SMILESCc1c(C)c2c(c([N+](=O)[O-])c1N)CC(C)(C)O2.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-6-7(2)11-8(5-12(3,4)17-11)10(9(6)13)14(15)16;/h5,13H2,1-4H3;1H
InChIKeyPGXBMMBOQTXPKH-UHFFFAOYSA-N
XLogP2.93
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.93
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'}

Analyze 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Amino-2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran
CID 10035862
2,2,6,7-tetramethyl-3H-1-benzofuran-4,5-diamine
CID 10488508
4-N,4-N,2,2,6,7-hexamethyl-3H-1-benzofuran-4,5-diamine
CID 10633481
2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine
CID 10752288
5-Amino-2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran hydrochloride
CID 10220422
2,2,4,6,7-pentamethyl-5-nitro-3-propan-2-yl-3H-1-benzofuran
CID 10826401
N,N-dimethyl-2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethanamine
CID 10827498
N-(2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-yl)acetamide
CID 10850201
2,2,6,7-tetramethyl-3H-1-benzofuran-4,5-diamine;hydrochloride
CID 19078594
6-N,6-N,2,2,4,7-hexamethyl-3H-1-benzofuran-5,6-diamine;hydrochloride
CID 19078610
6-N,6-N,2,2,4,7-hexamethyl-3H-1-benzofuran-5,6-diamine
CID 19078611
N-(2,2,4,7-tetramethyl-6-nitro-3H-1-benzofuran-5-yl)acetamide
CID 19078627

Frequently Asked Questions

What is the IUPAC name of 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride?
The IUPAC name of 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride (CID 19078590) is 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride.
What is the SMILES notation for 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride?
The canonical SMILES for 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride is Cc1c(C)c2c(c([N+](=O)[O-])c1N)CC(C)(C)O2.Cl.
What is the InChIKey of 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride?
The InChIKey is PGXBMMBOQTXPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c1-6-7(2)11-8(5-12(3,4)17-11)10(9(6)13)14(15)16;/h5,13H2,1-4H3;1H.
What are the key properties of 2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride?
2,2,6,7-tetramethyl-4-nitro-3H-1-benzofuran-5-amine;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 2.93, 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;hydrochloride is sourced from PubChem (CID 19078590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).