CID 70432707

C13H15NNaO2 — CID 70432707

IUPAC—
SMILESCC1(C)CC(=O)C(c2ccccn2)C(=O)C1.[Na]
InChIInChI=1S/C13H15NO2.Na/c1-13(2)7-10(15)12(11(16)8-13)9-5-3-4-6-14-9;/h3-6,12H,7-8H2,1-2H3;
InChIKeyZXOMIPRAHQBJCG-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.74
Rot. Bonds1

About CID 70432707

CID 70432707 (PubChem CID 70432707) has the molecular formula C13H15NNaO2 and a molecular weight of 240.26 g/mol.

Molecular Properties

Compound NameCID 70432707
PubChem CID70432707
Molecular FormulaC13H15NNaO2
Molecular Weight240.26 g/mol
Exact Mass240.10
IUPAC Name—
SMILESCC1(C)CC(=O)C(c2ccccn2)C(=O)C1.[Na]
InChIInChI=1S/C13H15NO2.Na/c1-13(2)7-10(15)12(11(16)8-13)9-5-3-4-6-14-9;/h3-6,12H,7-8H2,1-2H3;
InChIKeyZXOMIPRAHQBJCG-UHFFFAOYSA-N
XLogP1.74
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 136842700
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CID 40513080
5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione
CID 149038728
pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105817
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Frequently Asked Questions

What is the IUPAC name of CID 70432707?
The IUPAC name of CID 70432707 (CID 70432707) is not available.
What is the SMILES notation for CID 70432707?
The canonical SMILES for CID 70432707 is CC1(C)CC(=O)C(c2ccccn2)C(=O)C1.[Na].
What is the InChIKey of CID 70432707?
The InChIKey is ZXOMIPRAHQBJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.Na/c1-13(2)7-10(15)12(11(16)8-13)9-5-3-4-6-14-9;/h3-6,12H,7-8H2,1-2H3;.
What are the key properties of CID 70432707?
CID 70432707 has a molecular weight of 240.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70432707 is sourced from PubChem (CID 70432707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).