8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one

C18H13BrO — CID 71036330

IUPAC8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
SMILESCc1ccc2c(c1)CCc1cc(Br)ccc1-c1c-2c1=O
InChIInChI=1S/C18H13BrO/c1-10-2-6-14-11(8-10)3-4-12-9-13(19)5-7-15(12)17-16(14)18(17)20/h2,5-9H,3-4H2,1H3
InChIKeySNQWKWMLEQUJBZ-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.43
Rot. Bonds

About 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one

8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one (PubChem CID 71036330) has the molecular formula C18H13BrO and a molecular weight of 325.21 g/mol. Its IUPAC name is 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one.

Molecular Properties

Compound Name8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
PubChem CID71036330
Molecular FormulaC18H13BrO
Molecular Weight325.21 g/mol
Exact Mass324.01
IUPAC Name8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
SMILESCc1ccc2c(c1)CCc1cc(Br)ccc1-c1c-2c1=O
InChIInChI=1S/C18H13BrO/c1-10-2-6-14-11(8-10)3-4-12-9-13(19)5-7-15(12)17-16(14)18(17)20/h2,5-9H,3-4H2,1H3
InChIKeySNQWKWMLEQUJBZ-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one with MolForge

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Related Compounds

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CID 58380222
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Frequently Asked Questions

What is the IUPAC name of 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one?
The IUPAC name of 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one (CID 71036330) is 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one.
What is the SMILES notation for 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one?
The canonical SMILES for 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one is Cc1ccc2c(c1)CCc1cc(Br)ccc1-c1c-2c1=O.
What is the InChIKey of 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one?
The InChIKey is SNQWKWMLEQUJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO/c1-10-2-6-14-11(8-10)3-4-12-9-13(19)5-7-15(12)17-16(14)18(17)20/h2,5-9H,3-4H2,1H3.
What are the key properties of 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one?
8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one has a molecular weight of 325.21 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-15-methyltetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one is sourced from PubChem (CID 71036330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).