CID 67236589

C13H11BrN2O3 — CID 67236589

IUPAC—
SMILESO=C1NC(=O)C2(CC3(CC3)Oc3ccc(Br)cc32)N1
InChIInChI=1S/C13H11BrN2O3/c14-7-1-2-9-8(5-7)13(6-12(19-9)3-4-12)10(17)15-11(18)16-13/h1-2,5H,3-4,6H2,(H2,15,16,17,18)
InChIKeyCJOKPFIOOBUMKE-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.80
Rot. Bonds

About CID 67236589

CID 67236589 (PubChem CID 67236589) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol.

Molecular Properties

Compound NameCID 67236589
PubChem CID67236589
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name—
SMILESO=C1NC(=O)C2(CC3(CC3)Oc3ccc(Br)cc32)N1
InChIInChI=1S/C13H11BrN2O3/c14-7-1-2-9-8(5-7)13(6-12(19-9)3-4-12)10(17)15-11(18)16-13/h1-2,5H,3-4,6H2,(H2,15,16,17,18)
InChIKeyCJOKPFIOOBUMKE-UHFFFAOYSA-N
XLogP1.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 67236589?
The IUPAC name of CID 67236589 (CID 67236589) is not available.
What is the SMILES notation for CID 67236589?
The canonical SMILES for CID 67236589 is O=C1NC(=O)C2(CC3(CC3)Oc3ccc(Br)cc32)N1.
What is the InChIKey of CID 67236589?
The InChIKey is CJOKPFIOOBUMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-7-1-2-9-8(5-7)13(6-12(19-9)3-4-12)10(17)15-11(18)16-13/h1-2,5H,3-4,6H2,(H2,15,16,17,18).
What are the key properties of CID 67236589?
CID 67236589 has a molecular weight of 323.15 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67236589 is sourced from PubChem (CID 67236589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).