4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid

C10H11NO3 — CID 82373096

IUPAC4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(N)c2c1OC(C(=O)O)C2
InChIInChI=1S/C10H11NO3/c1-5-2-3-7(11)6-4-8(10(12)13)14-9(5)6/h2-3,8H,4,11H2,1H3,(H,12,13)
InChIKeyHBUQEUQYPACJAO-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.97
Rot. Bonds1

About 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid

4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 82373096) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID82373096
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(N)c2c1OC(C(=O)O)C2
InChIInChI=1S/C10H11NO3/c1-5-2-3-7(11)6-4-8(10(12)13)14-9(5)6/h2-3,8H,4,11H2,1H3,(H,12,13)
InChIKeyHBUQEUQYPACJAO-UHFFFAOYSA-N
XLogP0.97
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-6,7-dimethyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 86317091
4-hydroxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 14494068
8-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 117051012
4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165466053
7-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 83397186
5-fluoro-8-methyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 130061481
4-oxooxetane-2-carboxylic acid
CID 55299922
4,7-diamino-2,3-dihydro-1H-inden-2-ol
CID 58794764
1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
CID 79311485
5-benzoyl-4,7-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 14348771
methyl 5-amino-4-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 131527371
8-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 58733109

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 82373096) is 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid is Cc1ccc(N)c2c1OC(C(=O)O)C2.
What is the InChIKey of 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is HBUQEUQYPACJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-5-2-3-7(11)6-4-8(10(12)13)14-9(5)6/h2-3,8H,4,11H2,1H3,(H,12,13).
What are the key properties of 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82373096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).