CID 87602032

C20H13N3O2Pb — CID 87602032

IUPAC—
SMILESO=C1NC(=O)C(c2cc3ccccc3[nH]2)=C1c1cc2ccccc2[nH]1.[Pb]
InChIInChI=1S/C20H13N3O2.Pb/c24-19-17(15-9-11-5-1-3-7-13(11)21-15)18(20(25)23-19)16-10-12-6-2-4-8-14(12)22-16;/h1-10,21-22H,(H,23,24,25);
InChIKeyZVVOVXDPHSUEAD-UHFFFAOYSA-N
MW534.54 g/mol
LogP2.84
Rot. Bonds2

About CID 87602032

CID 87602032 (PubChem CID 87602032) has the molecular formula C20H13N3O2Pb and a molecular weight of 534.54 g/mol.

Molecular Properties

Compound NameCID 87602032
PubChem CID87602032
Molecular FormulaC20H13N3O2Pb
Molecular Weight534.54 g/mol
Exact Mass535.08
IUPAC Name—
SMILESO=C1NC(=O)C(c2cc3ccccc3[nH]2)=C1c1cc2ccccc2[nH]1.[Pb]
InChIInChI=1S/C20H13N3O2.Pb/c24-19-17(15-9-11-5-1-3-7-13(11)21-15)18(20(25)23-19)16-10-12-6-2-4-8-14(12)22-16;/h1-10,21-22H,(H,23,24,25);
InChIKeyZVVOVXDPHSUEAD-UHFFFAOYSA-N
XLogP2.84
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87602032?
The IUPAC name of CID 87602032 (CID 87602032) is not available.
What is the SMILES notation for CID 87602032?
The canonical SMILES for CID 87602032 is O=C1NC(=O)C(c2cc3ccccc3[nH]2)=C1c1cc2ccccc2[nH]1.[Pb].
What is the InChIKey of CID 87602032?
The InChIKey is ZVVOVXDPHSUEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2.Pb/c24-19-17(15-9-11-5-1-3-7-13(11)21-15)18(20(25)23-19)16-10-12-6-2-4-8-14(12)22-16;/h1-10,21-22H,(H,23,24,25);.
What are the key properties of CID 87602032?
CID 87602032 has a molecular weight of 534.54 g/mol, XLogP of 2.84, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87602032 is sourced from PubChem (CID 87602032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).