CID 58618894

C9H8N2O2 — CID 58618894

IUPAC—
SMILES[CH]n1c(O)c(C)c(C)c(C#N)c1=O
InChIInChI=1S/C9H8N2O2/c1-5-6(2)8(12)11(3)9(13)7(5)4-10/h3,12H,1-2H3
InChIKeyCGGNYZAKBVBHBQ-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.56
Rot. Bonds

About CID 58618894

CID 58618894 (PubChem CID 58618894) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol.

Molecular Properties

Compound NameCID 58618894
PubChem CID58618894
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name—
SMILES[CH]n1c(O)c(C)c(C)c(C#N)c1=O
InChIInChI=1S/C9H8N2O2/c1-5-6(2)8(12)11(3)9(13)7(5)4-10/h3,12H,1-2H3
InChIKeyCGGNYZAKBVBHBQ-UHFFFAOYSA-N
XLogP0.56
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58618894?
The IUPAC name of CID 58618894 (CID 58618894) is not available.
What is the SMILES notation for CID 58618894?
The canonical SMILES for CID 58618894 is [CH]n1c(O)c(C)c(C)c(C#N)c1=O.
What is the InChIKey of CID 58618894?
The InChIKey is CGGNYZAKBVBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-5-6(2)8(12)11(3)9(13)7(5)4-10/h3,12H,1-2H3.
What are the key properties of CID 58618894?
CID 58618894 has a molecular weight of 176.17 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58618894 is sourced from PubChem (CID 58618894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).