(4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid

C13H12N2O3 — CID 156500092

IUPAC(4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid
SMILESCc1c(CN(C)C(=O)O)oc2cccc(C#N)c12
InChIInChI=1S/C13H12N2O3/c1-8-11(7-15(2)13(16)17)18-10-5-3-4-9(6-14)12(8)10/h3-5H,7H2,1-2H3,(H,16,17)
InChIKeyOZYFPBODEDEPLF-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.72
Rot. Bonds2

About (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid

(4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid (PubChem CID 156500092) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid
PubChem CID156500092
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid
SMILESCc1c(CN(C)C(=O)O)oc2cccc(C#N)c12
InChIInChI=1S/C13H12N2O3/c1-8-11(7-15(2)13(16)17)18-10-5-3-4-9(6-14)12(8)10/h3-5H,7H2,1-2H3,(H,16,17)
InChIKeyOZYFPBODEDEPLF-UHFFFAOYSA-N
XLogP2.72
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid?
The IUPAC name of (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid (CID 156500092) is (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid.
What is the SMILES notation for (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid?
The canonical SMILES for (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid is Cc1c(CN(C)C(=O)O)oc2cccc(C#N)c12.
What is the InChIKey of (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid?
The InChIKey is OZYFPBODEDEPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-11(7-15(2)13(16)17)18-10-5-3-4-9(6-14)12(8)10/h3-5H,7H2,1-2H3,(H,16,17).
What are the key properties of (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid?
(4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid has a molecular weight of 244.25 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid is sourced from PubChem (CID 156500092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).