(3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one

C16H11BrO — CID 23051127

IUPAC(3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one
SMILESO=C1/C=c2/cccc/c2=C/C=C2/CC(Br)=CC=C12
InChIInChI=1S/C16H11BrO/c17-14-7-8-15-13(9-14)6-5-11-3-1-2-4-12(11)10-16(15)18/h1-8,10H,9H2/b11-5-,12-10-,13-6-
InChIKeyMJAWORBIRJHBMG-DASCLIPESA-N
MW299.17 g/mol
LogP2.37
Rot. Bonds

About (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one

(3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one (PubChem CID 23051127) has the molecular formula C16H11BrO and a molecular weight of 299.17 g/mol. Its IUPAC name is (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one.

Molecular Properties

Compound Name(3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one
PubChem CID23051127
Molecular FormulaC16H11BrO
Molecular Weight299.17 g/mol
Exact Mass298.00
IUPAC Name(3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one
SMILESO=C1/C=c2/cccc/c2=C/C=C2/CC(Br)=CC=C12
InChIInChI=1S/C16H11BrO/c17-14-7-8-15-13(9-14)6-5-11-3-1-2-4-12(11)10-16(15)18/h1-8,10H,9H2/b11-5-,12-10-,13-6-
InChIKeyMJAWORBIRJHBMG-DASCLIPESA-N
XLogP2.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one?
The IUPAC name of (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one (CID 23051127) is (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one.
What is the SMILES notation for (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one?
The canonical SMILES for (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one is O=C1/C=c2/cccc/c2=C/C=C2/CC(Br)=CC=C12.
What is the InChIKey of (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one?
The InChIKey is MJAWORBIRJHBMG-DASCLIPESA-N. The full InChI is InChI=1S/C16H11BrO/c17-14-7-8-15-13(9-14)6-5-11-3-1-2-4-12(11)10-16(15)18/h1-8,10H,9H2/b11-5-,12-10-,13-6-.
What are the key properties of (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one?
(3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one has a molecular weight of 299.17 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,9Z,11Z)-14-bromotricyclo[10.4.0.04,9]hexadeca-1(16),3,5,7,9,11,14-heptaen-2-one is sourced from PubChem (CID 23051127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).