3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide

C9H11N3O2 — CID 102567437

IUPAC3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide
SMILESNC(=O)C1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C9H11N3O2/c10-9(14)5-1-2-7-6(3-5)4-8(13)12-11-7/h4-5H,1-3H2,(H2,10,14)(H,12,13)
InChIKeyXSHYJXWHKJMGFP-UHFFFAOYSA-N
MW193.21 g/mol
LogP-0.64
Rot. Bonds1

About 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide

3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide (PubChem CID 102567437) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide.

Molecular Properties

Compound Name3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide
PubChem CID102567437
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide
SMILESNC(=O)C1CCc2n[nH]c(=O)cc2C1
InChIInChI=1S/C9H11N3O2/c10-9(14)5-1-2-7-6(3-5)4-8(13)12-11-7/h4-5H,1-3H2,(H2,10,14)(H,12,13)
InChIKeyXSHYJXWHKJMGFP-UHFFFAOYSA-N
XLogP-0.64
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide?
The IUPAC name of 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide (CID 102567437) is 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide.
What is the SMILES notation for 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide?
The canonical SMILES for 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide is NC(=O)C1CCc2n[nH]c(=O)cc2C1.
What is the InChIKey of 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide?
The InChIKey is XSHYJXWHKJMGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-9(14)5-1-2-7-6(3-5)4-8(13)12-11-7/h4-5H,1-3H2,(H2,10,14)(H,12,13).
What are the key properties of 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide?
3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide has a molecular weight of 193.21 g/mol, XLogP of -0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5,6,7,8-tetrahydro-2H-cinnoline-6-carboxamide is sourced from PubChem (CID 102567437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).