benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium

C15H17BrNO+ — CID 7375028

IUPACbenzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium
SMILESC=CC[C@H]([NH2+]Cc1ccccc1)c1ccc(Br)o1
InChIInChI=1S/C15H16BrNO/c1-2-6-13(14-9-10-15(16)18-14)17-11-12-7-4-3-5-8-12/h2-5,7-10,13,17H,1,6,11H2/p+1/t13-/m0/s1
InChIKeyCDTDMQXDJXKYOX-ZDUSSCGKSA-O
MW307.21 g/mol
LogP3.42
Rot. Bonds6

About benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium

benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium (PubChem CID 7375028) has the molecular formula C15H17BrNO+ and a molecular weight of 307.21 g/mol. Its IUPAC name is benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium.

Molecular Properties

Compound Namebenzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium
PubChem CID7375028
Molecular FormulaC15H17BrNO+
Molecular Weight307.21 g/mol
Exact Mass306.05
IUPAC Namebenzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium
SMILESC=CC[C@H]([NH2+]Cc1ccccc1)c1ccc(Br)o1
InChIInChI=1S/C15H16BrNO/c1-2-6-13(14-9-10-15(16)18-14)17-11-12-7-4-3-5-8-12/h2-5,7-10,13,17H,1,6,11H2/p+1/t13-/m0/s1
InChIKeyCDTDMQXDJXKYOX-ZDUSSCGKSA-O
XLogP3.42
TPSA29.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium?
The IUPAC name of benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium (CID 7375028) is benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium.
What is the SMILES notation for benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium?
The canonical SMILES for benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium is C=CC[C@H]([NH2+]Cc1ccccc1)c1ccc(Br)o1.
What is the InChIKey of benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium?
The InChIKey is CDTDMQXDJXKYOX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H16BrNO/c1-2-6-13(14-9-10-15(16)18-14)17-11-12-7-4-3-5-8-12/h2-5,7-10,13,17H,1,6,11H2/p+1/t13-/m0/s1.
What are the key properties of benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium?
benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium has a molecular weight of 307.21 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S)-1-(5-bromofuran-2-yl)but-3-enyl]azanium is sourced from PubChem (CID 7375028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).