2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine

C10H12N2O3 — CID 134096625

IUPAC2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine
SMILESCC1(C)Cc2cc([N+](=O)[O-])cc(N)c2O1
InChIInChI=1S/C10H12N2O3/c1-10(2)5-6-3-7(12(13)14)4-8(11)9(6)15-10/h3-4H,5,11H2,1-2H3
InChIKeyBKZHUDRDFOEWBN-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.89
Rot. Bonds1

About 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine

2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine (PubChem CID 134096625) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine.

Molecular Properties

Compound Name2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine
PubChem CID134096625
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine
SMILESCC1(C)Cc2cc([N+](=O)[O-])cc(N)c2O1
InChIInChI=1S/C10H12N2O3/c1-10(2)5-6-3-7(12(13)14)4-8(11)9(6)15-10/h3-4H,5,11H2,1-2H3
InChIKeyBKZHUDRDFOEWBN-UHFFFAOYSA-N
XLogP1.89
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.89
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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Related Compounds

2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
CID 86166269
7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 84674997
7-nitro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 131563649
6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran
CID 129284064
8-amino-6-nitro-2,3-dihydrochromen-4-one
CID 130054581
7-(methoxymethyl)-2,2-dimethyl-3H-1-benzofuran-5-amine
CID 163993929
1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-7-yl)oxy]propyl]piperazine
CID 69191058
15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
CID 11727129
2-fluoro-3-methyl-5-nitroaniline
CID 130935349
2-(5-methyl-5-methyl-1,3,2-dioxaborinan-2-yl)-5-nitroaniline
CID 152752164
2-methyl-6-nitro-1-benzofuran-4-amine
CID 23009702
5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 62325077

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine?
The IUPAC name of 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine (CID 134096625) is 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine.
What is the SMILES notation for 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine?
The canonical SMILES for 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine is CC1(C)Cc2cc([N+](=O)[O-])cc(N)c2O1.
What is the InChIKey of 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine?
The InChIKey is BKZHUDRDFOEWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-10(2)5-6-3-7(12(13)14)4-8(11)9(6)15-10/h3-4H,5,11H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine?
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine has a molecular weight of 208.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine is sourced from PubChem (CID 134096625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).