2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid

C11H11NO5 — CID 86166269

IUPAC2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
SMILESCC1(C)Cc2cc([N+](=O)[O-])cc(C(=O)O)c2O1
InChIInChI=1S/C11H11NO5/c1-11(2)5-6-3-7(12(15)16)4-8(10(13)14)9(6)17-11/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyBQTVVRWAUCMKOT-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.01
Rot. Bonds2

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

2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid (PubChem CID 86166269) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
PubChem CID86166269
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
SMILESCC1(C)Cc2cc([N+](=O)[O-])cc(C(=O)O)c2O1
InChIInChI=1S/C11H11NO5/c1-11(2)5-6-3-7(12(15)16)4-8(10(13)14)9(6)17-11/h3-4H,5H2,1-2H3,(H,13,14)
InChIKeyBQTVVRWAUCMKOT-UHFFFAOYSA-N
XLogP2.01
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid 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

2,2-dimethyl-5-nitro-3H-1-benzofuran-7-amine
CID 134096625
2,2-difluoro-6-nitro-1,3-benzodioxole-4-carboxylic acid
CID 68502398
7-amino-2,2-dimethyl-3H-1-benzofuran-5-carboxylic acid
CID 84674997
8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 22636708
3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686
1-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 58294043
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid
CID 171252094
2,2,6-trimethyl-3,4-dihydrochromene-8-carboxylic acid
CID 171787688
3-methyl-5-nitrophthalic acid
CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid
CID 62324133

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid (CID 86166269) is 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid is CC1(C)Cc2cc([N+](=O)[O-])cc(C(=O)O)c2O1.
What is the InChIKey of 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid?
The InChIKey is BQTVVRWAUCMKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-11(2)5-6-3-7(12(15)16)4-8(10(13)14)9(6)17-11/h3-4H,5H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid?
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid has a molecular weight of 237.21 g/mol, XLogP of 2.01, 2 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-carboxylic acid is sourced from PubChem (CID 86166269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).