6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one

C14H20Br2N2O2 — CID 140559244

IUPAC6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
SMILESO=C1NC(C2CC(Br)CCC2O)=NC2CCC(Br)CC12
InChIInChI=1S/C14H20Br2N2O2/c15-7-1-3-11-9(5-7)14(20)18-13(17-11)10-6-8(16)2-4-12(10)19/h7-12,19H,1-6H2,(H,17,18,20)
InChIKeySYRALCPNINIZCG-UHFFFAOYSA-N
MW408.13 g/mol
LogP2.37
Rot. Bonds1

About 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one

6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one (PubChem CID 140559244) has the molecular formula C14H20Br2N2O2 and a molecular weight of 408.13 g/mol. Its IUPAC name is 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
PubChem CID140559244
Molecular FormulaC14H20Br2N2O2
Molecular Weight408.13 g/mol
Exact Mass405.99
IUPAC Name6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
SMILESO=C1NC(C2CC(Br)CCC2O)=NC2CCC(Br)CC12
InChIInChI=1S/C14H20Br2N2O2/c15-7-1-3-11-9(5-7)14(20)18-13(17-11)10-6-8(16)2-4-12(10)19/h7-12,19H,1-6H2,(H,17,18,20)
InChIKeySYRALCPNINIZCG-UHFFFAOYSA-N
XLogP2.37
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one (CID 140559244) is 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one is O=C1NC(C2CC(Br)CCC2O)=NC2CCC(Br)CC12.
What is the InChIKey of 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
The InChIKey is SYRALCPNINIZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2O2/c15-7-1-3-11-9(5-7)14(20)18-13(17-11)10-6-8(16)2-4-12(10)19/h7-12,19H,1-6H2,(H,17,18,20).
What are the key properties of 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one has a molecular weight of 408.13 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(5-bromo-2-hydroxycyclohexyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one is sourced from PubChem (CID 140559244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).