N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide

C12H17N3O2 — CID 163453782

IUPACN-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide
SMILESCCCC(=O)NC1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C12H17N3O2/c1-2-3-11(16)13-9-4-5-10-8(6-9)7-12(17)15-14-10/h7,9H,2-6H2,1H3,(H,13,16)(H,15,17)
InChIKeyBISSBYSYUQCWGY-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.54
Rot. Bonds3

About N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide

N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide (PubChem CID 163453782) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide.

Molecular Properties

Compound NameN-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide
PubChem CID163453782
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide
SMILESCCCC(=O)NC1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C12H17N3O2/c1-2-3-11(16)13-9-4-5-10-8(6-9)7-12(17)15-14-10/h7,9H,2-6H2,1H3,(H,13,16)(H,15,17)
InChIKeyBISSBYSYUQCWGY-UHFFFAOYSA-N
XLogP0.54
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide?
The IUPAC name of N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide (CID 163453782) is N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide.
What is the SMILES notation for N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide?
The canonical SMILES for N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide is CCCC(=O)NC1CCc2n[nH]c(=O)cc2C1.
What is the InChIKey of N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide?
The InChIKey is BISSBYSYUQCWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-3-11(16)13-9-4-5-10-8(6-9)7-12(17)15-14-10/h7,9H,2-6H2,1H3,(H,13,16)(H,15,17).
What are the key properties of N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide?
N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide has a molecular weight of 235.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-6-yl)butanamide is sourced from PubChem (CID 163453782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).