CID 138659012

C20H18N2O2 — CID 138659012

IUPAC—
SMILESO=C1CCCC12CC1(CC2=O)Cc2cccnc2-c2cccnc21
InChIInChI=1S/C20H18N2O2/c23-15-6-1-7-20(15)12-19(11-16(20)24)10-13-4-2-8-21-17(13)14-5-3-9-22-18(14)19/h2-5,8-9H,1,6-7,10-12H2
InChIKeyGQBPQCRPTOMSTP-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.04
Rot. Bonds

About CID 138659012

CID 138659012 (PubChem CID 138659012) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol.

Molecular Properties

Compound NameCID 138659012
PubChem CID138659012
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name—
SMILESO=C1CCCC12CC1(CC2=O)Cc2cccnc2-c2cccnc21
InChIInChI=1S/C20H18N2O2/c23-15-6-1-7-20(15)12-19(11-16(20)24)10-13-4-2-8-21-17(13)14-5-3-9-22-18(14)19/h2-5,8-9H,1,6-7,10-12H2
InChIKeyGQBPQCRPTOMSTP-UHFFFAOYSA-N
XLogP3.04
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 138659012?
The IUPAC name of CID 138659012 (CID 138659012) is not available.
What is the SMILES notation for CID 138659012?
The canonical SMILES for CID 138659012 is O=C1CCCC12CC1(CC2=O)Cc2cccnc2-c2cccnc21.
What is the InChIKey of CID 138659012?
The InChIKey is GQBPQCRPTOMSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-15-6-1-7-20(15)12-19(11-16(20)24)10-13-4-2-8-21-17(13)14-5-3-9-22-18(14)19/h2-5,8-9H,1,6-7,10-12H2.
What are the key properties of CID 138659012?
CID 138659012 has a molecular weight of 318.38 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138659012 is sourced from PubChem (CID 138659012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).