CID 59967656

C8H6N3O — CID 59967656

IUPAC—
SMILES[CH2]O/N=C(\C#N)c1ccncc1
InChIInChI=1S/C8H6N3O/c1-12-11-8(6-9)7-2-4-10-5-3-7/h2-5H,1H2/b11-8+
InChIKeyVYMYHHINTPDDPL-DHZHZOJOSA-N
MW160.16 g/mol
LogP1.12
Rot. Bonds2

About CID 59967656

CID 59967656 (PubChem CID 59967656) has the molecular formula C8H6N3O and a molecular weight of 160.16 g/mol.

Molecular Properties

Compound NameCID 59967656
PubChem CID59967656
Molecular FormulaC8H6N3O
Molecular Weight160.16 g/mol
Exact Mass160.05
IUPAC Name—
SMILES[CH2]O/N=C(\C#N)c1ccncc1
InChIInChI=1S/C8H6N3O/c1-12-11-8(6-9)7-2-4-10-5-3-7/h2-5H,1H2/b11-8+
InChIKeyVYMYHHINTPDDPL-DHZHZOJOSA-N
XLogP1.12
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.16
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59967656?
The IUPAC name of CID 59967656 (CID 59967656) is not available.
What is the SMILES notation for CID 59967656?
The canonical SMILES for CID 59967656 is [CH2]O/N=C(\C#N)c1ccncc1.
What is the InChIKey of CID 59967656?
The InChIKey is VYMYHHINTPDDPL-DHZHZOJOSA-N. The full InChI is InChI=1S/C8H6N3O/c1-12-11-8(6-9)7-2-4-10-5-3-7/h2-5H,1H2/b11-8+.
What are the key properties of CID 59967656?
CID 59967656 has a molecular weight of 160.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59967656 is sourced from PubChem (CID 59967656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).