CID 58782177

C13H14N4O — CID 58782177

IUPAC—
SMILES[CH]C(=O)c1cc(-c2nn[nH]n2)cc(C(C)(C)C)c1
InChIInChI=1S/C13H14N4O/c1-8(18)9-5-10(12-14-16-17-15-12)7-11(6-9)13(2,3)4/h1,5-7H,2-4H3,(H,14,15,16,17)
InChIKeyXWCHEQIOHVGCRH-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.06
Rot. Bonds2

About CID 58782177

CID 58782177 (PubChem CID 58782177) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol.

Molecular Properties

Compound NameCID 58782177
PubChem CID58782177
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name—
SMILES[CH]C(=O)c1cc(-c2nn[nH]n2)cc(C(C)(C)C)c1
InChIInChI=1S/C13H14N4O/c1-8(18)9-5-10(12-14-16-17-15-12)7-11(6-9)13(2,3)4/h1,5-7H,2-4H3,(H,14,15,16,17)
InChIKeyXWCHEQIOHVGCRH-UHFFFAOYSA-N
XLogP2.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58782177?
The IUPAC name of CID 58782177 (CID 58782177) is not available.
What is the SMILES notation for CID 58782177?
The canonical SMILES for CID 58782177 is [CH]C(=O)c1cc(-c2nn[nH]n2)cc(C(C)(C)C)c1.
What is the InChIKey of CID 58782177?
The InChIKey is XWCHEQIOHVGCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-8(18)9-5-10(12-14-16-17-15-12)7-11(6-9)13(2,3)4/h1,5-7H,2-4H3,(H,14,15,16,17).
What are the key properties of CID 58782177?
CID 58782177 has a molecular weight of 242.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58782177 is sourced from PubChem (CID 58782177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).