CID 172754985

C6H6CaN6O — CID 172754985

IUPAC—
SMILESNNc1nc2nccnc2c(=O)[nH]1.[Ca]
InChIInChI=1S/C6H6N6O.Ca/c7-12-6-10-4-3(5(13)11-6)8-1-2-9-4;/h1-2H,7H2,(H2,9,10,11,12,13);
InChIKeyKWYBHNUKCQFYSK-UHFFFAOYSA-N
MW218.23 g/mol
LogP-1.38
Rot. Bonds1

About CID 172754985

CID 172754985 (PubChem CID 172754985) has the molecular formula C6H6CaN6O and a molecular weight of 218.23 g/mol.

Molecular Properties

Compound NameCID 172754985
PubChem CID172754985
Molecular FormulaC6H6CaN6O
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Name—
SMILESNNc1nc2nccnc2c(=O)[nH]1.[Ca]
InChIInChI=1S/C6H6N6O.Ca/c7-12-6-10-4-3(5(13)11-6)8-1-2-9-4;/h1-2H,7H2,(H2,9,10,11,12,13);
InChIKeyKWYBHNUKCQFYSK-UHFFFAOYSA-N
XLogP-1.38
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 172754985?
The IUPAC name of CID 172754985 (CID 172754985) is not available.
What is the SMILES notation for CID 172754985?
The canonical SMILES for CID 172754985 is NNc1nc2nccnc2c(=O)[nH]1.[Ca].
What is the InChIKey of CID 172754985?
The InChIKey is KWYBHNUKCQFYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O.Ca/c7-12-6-10-4-3(5(13)11-6)8-1-2-9-4;/h1-2H,7H2,(H2,9,10,11,12,13);.
What are the key properties of CID 172754985?
CID 172754985 has a molecular weight of 218.23 g/mol, XLogP of -1.38, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172754985 is sourced from PubChem (CID 172754985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).