CID 71814542

C13H17N3O2 — CID 71814542

IUPAC—
SMILESCOCCNC(=O)CN1[C]N(C)c2ccccc21
InChIInChI=1S/C13H17N3O2/c1-15-10-16(9-13(17)14-7-8-18-2)12-6-4-3-5-11(12)15/h3-6H,7-9H2,1-2H3,(H,14,17)
InChIKeyVKXSQBKRWWKNKZ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.70
Rot. Bonds5

About CID 71814542

CID 71814542 (PubChem CID 71814542) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol.

Molecular Properties

Compound NameCID 71814542
PubChem CID71814542
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name—
SMILESCOCCNC(=O)CN1[C]N(C)c2ccccc21
InChIInChI=1S/C13H17N3O2/c1-15-10-16(9-13(17)14-7-8-18-2)12-6-4-3-5-11(12)15/h3-6H,7-9H2,1-2H3,(H,14,17)
InChIKeyVKXSQBKRWWKNKZ-UHFFFAOYSA-N
XLogP0.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
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 CID 71814542?
The IUPAC name of CID 71814542 (CID 71814542) is not available.
What is the SMILES notation for CID 71814542?
The canonical SMILES for CID 71814542 is COCCNC(=O)CN1[C]N(C)c2ccccc21.
What is the InChIKey of CID 71814542?
The InChIKey is VKXSQBKRWWKNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-15-10-16(9-13(17)14-7-8-18-2)12-6-4-3-5-11(12)15/h3-6H,7-9H2,1-2H3,(H,14,17).
What are the key properties of CID 71814542?
CID 71814542 has a molecular weight of 247.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71814542 is sourced from PubChem (CID 71814542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).