4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one

C19H9BrO2 — CID 165356129

IUPAC4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one
SMILESO=c1ccc2ccc3oc4ccc(Br)cc4c4ccc1c2c34
InChIInChI=1S/C19H9BrO2/c20-11-3-8-16-14(9-11)12-4-5-13-15(21)6-1-10-2-7-17(22-16)19(12)18(10)13/h1-9H
InChIKeyGZVVYDNGFKATMG-UHFFFAOYSA-N
MW349.18 g/mol
LogP5.45
Rot. Bonds

About 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one

4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one (PubChem CID 165356129) has the molecular formula C19H9BrO2 and a molecular weight of 349.18 g/mol. Its IUPAC name is 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one.

Molecular Properties

Compound Name4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one
PubChem CID165356129
Molecular FormulaC19H9BrO2
Molecular Weight349.18 g/mol
Exact Mass347.98
IUPAC Name4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one
SMILESO=c1ccc2ccc3oc4ccc(Br)cc4c4ccc1c2c34
InChIInChI=1S/C19H9BrO2/c20-11-3-8-16-14(9-11)12-4-5-13-15(21)6-1-10-2-7-17(22-16)19(12)18(10)13/h1-9H
InChIKeyGZVVYDNGFKATMG-UHFFFAOYSA-N
XLogP5.45
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.18
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one?
The IUPAC name of 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one (CID 165356129) is 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one.
What is the SMILES notation for 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one?
The canonical SMILES for 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one is O=c1ccc2ccc3oc4ccc(Br)cc4c4ccc1c2c34.
What is the InChIKey of 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one?
The InChIKey is GZVVYDNGFKATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrO2/c20-11-3-8-16-14(9-11)12-4-5-13-15(21)6-1-10-2-7-17(22-16)19(12)18(10)13/h1-9H.
What are the key properties of 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one?
4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one has a molecular weight of 349.18 g/mol, XLogP of 5.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9(19),10,12(20),13,16-nonaen-15-one is sourced from PubChem (CID 165356129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).