C12H15N3O — CID 72824698

IUPAC—
SMILESNCCCNC1=CC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C12H15N3O/c13-6-3-7-14-12-8-11(16)9-4-1-2-5-10(9)15-12/h1-2,4-5,8-9,14H,3,6-7,13H2
InChIKeyWZXCGWKLXAKHEW-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.53
Rot. Bonds4

About

(PubChem CID 72824698) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol.

Molecular Properties

Compound Name
PubChem CID72824698
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name—
SMILESNCCCNC1=CC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C12H15N3O/c13-6-3-7-14-12-8-11(16)9-4-1-2-5-10(9)15-12/h1-2,4-5,8-9,14H,3,6-7,13H2
InChIKeyWZXCGWKLXAKHEW-UHFFFAOYSA-N
XLogP0.53
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 72824698) is not available.
What is the SMILES notation for ?
The canonical SMILES for is NCCCNC1=CC(=O)C2C=CC=CC2=N1.
What is the InChIKey of ?
The InChIKey is WZXCGWKLXAKHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-6-3-7-14-12-8-11(16)9-4-1-2-5-10(9)15-12/h1-2,4-5,8-9,14H,3,6-7,13H2.
What are the key properties of ?
has a molecular weight of 217.27 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 72824698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).