(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C18H21BrO — CID 143433300

IUPAC(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\c1ccc(CBr)cc1
InChIInChI=1S/C18H21BrO/c1-17(2)15-8-9-18(17,3)16(20)14(15)10-12-4-6-13(11-19)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3/b14-10-/t15-,18+/m0/s1
InChIKeyDTEBTFVOIHNTBU-ZLTRSOCKSA-N
MW333.27 g/mol
LogP4.99
Rot. Bonds2

About (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 143433300) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID143433300
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\c1ccc(CBr)cc1
InChIInChI=1S/C18H21BrO/c1-17(2)15-8-9-18(17,3)16(20)14(15)10-12-4-6-13(11-19)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3/b14-10-/t15-,18+/m0/s1
InChIKeyDTEBTFVOIHNTBU-ZLTRSOCKSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 143433300) is (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\c1ccc(CBr)cc1.
What is the InChIKey of (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DTEBTFVOIHNTBU-ZLTRSOCKSA-N. The full InChI is InChI=1S/C18H21BrO/c1-17(2)15-8-9-18(17,3)16(20)14(15)10-12-4-6-13(11-19)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3/b14-10-/t15-,18+/m0/s1.
What are the key properties of (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 333.27 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,4R)-3-[[4-(bromomethyl)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 143433300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).