6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one

C11H11N3O2 — CID 110723889

IUPAC6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one
SMILESNc1ccc2c(c1)[nH]c(=O)n2C(=O)C1CC1
InChIInChI=1S/C11H11N3O2/c12-7-3-4-9-8(5-7)13-11(16)14(9)10(15)6-1-2-6/h3-6H,1-2,12H2,(H,13,16)
InChIKeyNDUBVEZDIKKARE-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.96
Rot. Bonds1

About 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one

6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one (PubChem CID 110723889) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one
PubChem CID110723889
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one
SMILESNc1ccc2c(c1)[nH]c(=O)n2C(=O)C1CC1
InChIInChI=1S/C11H11N3O2/c12-7-3-4-9-8(5-7)13-11(16)14(9)10(15)6-1-2-6/h3-6H,1-2,12H2,(H,13,16)
InChIKeyNDUBVEZDIKKARE-UHFFFAOYSA-N
XLogP0.96
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one (CID 110723889) is 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one is Nc1ccc2c(c1)[nH]c(=O)n2C(=O)C1CC1.
What is the InChIKey of 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one?
The InChIKey is NDUBVEZDIKKARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-7-3-4-9-8(5-7)13-11(16)14(9)10(15)6-1-2-6/h3-6H,1-2,12H2,(H,13,16).
What are the key properties of 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one?
6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one has a molecular weight of 217.23 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(cyclopropanecarbonyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 110723889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).