6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one

C12H12N4O3 — CID 110743833

IUPAC6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one
SMILESNc1ccc2c(c1)[nH]c(=O)n2C(=O)C1CCC(=O)N1
InChIInChI=1S/C12H12N4O3/c13-6-1-3-9-8(5-6)15-12(19)16(9)11(18)7-2-4-10(17)14-7/h1,3,5,7H,2,4,13H2,(H,14,17)(H,15,19)
InChIKeyRQQRTTWZKBCCOL-UHFFFAOYSA-N
MW260.25 g/mol
LogP-0.17
Rot. Bonds1

About 6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one

6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one (PubChem CID 110743833) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one
PubChem CID110743833
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one
SMILESNc1ccc2c(c1)[nH]c(=O)n2C(=O)C1CCC(=O)N1
InChIInChI=1S/C12H12N4O3/c13-6-1-3-9-8(5-6)15-12(19)16(9)11(18)7-2-4-10(17)14-7/h1,3,5,7H,2,4,13H2,(H,14,17)(H,15,19)
InChIKeyRQQRTTWZKBCCOL-UHFFFAOYSA-N
XLogP-0.17
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one (CID 110743833) is 6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one is Nc1ccc2c(c1)[nH]c(=O)n2C(=O)C1CCC(=O)N1.
What is the InChIKey of 6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one?
The InChIKey is RQQRTTWZKBCCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c13-6-1-3-9-8(5-6)15-12(19)16(9)11(18)7-2-4-10(17)14-7/h1,3,5,7H,2,4,13H2,(H,14,17)(H,15,19).
What are the key properties of 6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one?
6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one has a molecular weight of 260.25 g/mol, XLogP of -0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(5-oxopyrrolidine-2-carbonyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 110743833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).