5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine

C12H18BCl — CID 134890575

IUPAC5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
SMILESC=CCB1C=C(CCl)CC(CC=C)C1
InChIInChI=1S/C12H18BCl/c1-3-5-11-7-12(10-14)9-13(8-11)6-4-2/h3-4,9,11H,1-2,5-8,10H2
InChIKeyBYXCAMARMAGODU-UHFFFAOYSA-N
MW208.54 g/mol
LogP3.97
Rot. Bonds5

About 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine

5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine (PubChem CID 134890575) has the molecular formula C12H18BCl and a molecular weight of 208.54 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
PubChem CID134890575
Molecular FormulaC12H18BCl
Molecular Weight208.54 g/mol
Exact Mass208.12
IUPAC Name5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine
SMILESC=CCB1C=C(CCl)CC(CC=C)C1
InChIInChI=1S/C12H18BCl/c1-3-5-11-7-12(10-14)9-13(8-11)6-4-2/h3-4,9,11H,1-2,5-8,10H2
InChIKeyBYXCAMARMAGODU-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The IUPAC name of 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine (CID 134890575) is 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine.
What is the SMILES notation for 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The canonical SMILES for 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine is C=CCB1C=C(CCl)CC(CC=C)C1.
What is the InChIKey of 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
The InChIKey is BYXCAMARMAGODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BCl/c1-3-5-11-7-12(10-14)9-13(8-11)6-4-2/h3-4,9,11H,1-2,5-8,10H2.
What are the key properties of 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine?
5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine has a molecular weight of 208.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-bis(prop-2-enyl)-3,4-dihydro-2H-borinine is sourced from PubChem (CID 134890575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).