2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid

C13H14N2O4 — CID 82145526

IUPAC2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid
SMILESCc1nc2cc3c(cc2n1C(C)(C)C(=O)O)OCO3
InChIInChI=1S/C13H14N2O4/c1-7-14-8-4-10-11(19-6-18-10)5-9(8)15(7)13(2,3)12(16)17/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyKUNQICIJCBVXPP-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.89
Rot. Bonds2

About 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid

2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid (PubChem CID 82145526) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid
PubChem CID82145526
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid
SMILESCc1nc2cc3c(cc2n1C(C)(C)C(=O)O)OCO3
InChIInChI=1S/C13H14N2O4/c1-7-14-8-4-10-11(19-6-18-10)5-9(8)15(7)13(2,3)12(16)17/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyKUNQICIJCBVXPP-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[6-(trifluoromethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanoic acid
CID 94748801
2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethanol
CID 82149388
6-methyl-7-(piperidin-4-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazole
CID 82149708
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
CID 84615011
2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid
CID 94748671
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
[1,3]dioxolo[4,5-f]indole-5-carboxamide
CID 141014414
2-(dimethylamino)-1-([1,3]dioxolo[4,5-f]indol-5-yl)propan-1-one
CID 162388789
N-(2-cyanophenyl)-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetamide
CID 39158171
6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 2458135
N-(3-cyanophenyl)-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetamide
CID 39158170
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropanoic acid
CID 105424271

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid (CID 82145526) is 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid is Cc1nc2cc3c(cc2n1C(C)(C)C(=O)O)OCO3.
What is the InChIKey of 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid?
The InChIKey is KUNQICIJCBVXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7-14-8-4-10-11(19-6-18-10)5-9(8)15(7)13(2,3)12(16)17/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid?
2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid is sourced from PubChem (CID 82145526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).