acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole

C13H18N2O2 — CID 175103516

IUPACacetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole
SMILESCC(=O)O.CC=CN1CN(C)c2ccccc21
InChIInChI=1S/C11H14N2.C2H4O2/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13;1-2(3)4/h3-8H,9H2,1-2H3;1H3,(H,3,4)
InChIKeyIDNUWECDFYWLHX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.52
Rot. Bonds1

About acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole

acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole (PubChem CID 175103516) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole.

Molecular Properties

Compound Nameacetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole
PubChem CID175103516
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameacetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole
SMILESCC(=O)O.CC=CN1CN(C)c2ccccc21
InChIInChI=1S/C11H14N2.C2H4O2/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13;1-2(3)4/h3-8H,9H2,1-2H3;1H3,(H,3,4)
InChIKeyIDNUWECDFYWLHX-UHFFFAOYSA-N
XLogP2.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole?
The IUPAC name of acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole (CID 175103516) is acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole.
What is the SMILES notation for acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole?
The canonical SMILES for acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole is CC(=O)O.CC=CN1CN(C)c2ccccc21.
What is the InChIKey of acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole?
The InChIKey is IDNUWECDFYWLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C2H4O2/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13;1-2(3)4/h3-8H,9H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole?
acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole has a molecular weight of 234.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-methyl-3-prop-1-enyl-2H-benzimidazole is sourced from PubChem (CID 175103516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).