6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one

C9H11N3O — CID 65037640

IUPAC6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(CN)ccc21
InChIInChI=1S/C9H11N3O/c1-12-8-3-2-6(5-10)4-7(8)11-9(12)13/h2-4H,5,10H2,1H3,(H,11,13)
InChIKeyBFHCRRQSFSMYCZ-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.33
Rot. Bonds1

About 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one

6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one (PubChem CID 65037640) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one
PubChem CID65037640
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(CN)ccc21
InChIInChI=1S/C9H11N3O/c1-12-8-3-2-6(5-10)4-7(8)11-9(12)13/h2-4H,5,10H2,1H3,(H,11,13)
InChIKeyBFHCRRQSFSMYCZ-UHFFFAOYSA-N
XLogP0.33
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one (CID 65037640) is 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(CN)ccc21.
What is the InChIKey of 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one?
The InChIKey is BFHCRRQSFSMYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-12-8-3-2-6(5-10)4-7(8)11-9(12)13/h2-4H,5,10H2,1H3,(H,11,13).
What are the key properties of 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one?
6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one has a molecular weight of 177.21 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 65037640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).