9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C20H10BrClO — CID 155763695

IUPAC9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESClc1cc2ccccc2c2c1oc1cc(Br)c3ccccc3c12
InChIInChI=1S/C20H10BrClO/c21-15-10-17-18(14-8-4-3-7-13(14)15)19-12-6-2-1-5-11(12)9-16(22)20(19)23-17/h1-10H
InChIKeyYOBQTPJVVSJKCK-UHFFFAOYSA-N
MW381.66 g/mol
LogP7.31
Rot. Bonds

About 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 155763695) has the molecular formula C20H10BrClO and a molecular weight of 381.66 g/mol. Its IUPAC name is 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID155763695
Molecular FormulaC20H10BrClO
Molecular Weight381.66 g/mol
Exact Mass379.96
IUPAC Name9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESClc1cc2ccccc2c2c1oc1cc(Br)c3ccccc3c12
InChIInChI=1S/C20H10BrClO/c21-15-10-17-18(14-8-4-3-7-13(14)15)19-12-6-2-1-5-11(12)9-16(22)20(19)23-17/h1-10H
InChIKeyYOBQTPJVVSJKCK-UHFFFAOYSA-N
XLogP7.31
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.66
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 155763695) is 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Clc1cc2ccccc2c2c1oc1cc(Br)c3ccccc3c12.
What is the InChIKey of 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is YOBQTPJVVSJKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrClO/c21-15-10-17-18(14-8-4-3-7-13(14)15)19-12-6-2-1-5-11(12)9-16(22)20(19)23-17/h1-10H.
What are the key properties of 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 381.66 g/mol, XLogP of 7.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-14-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 155763695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).