4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile

C14H15BrN3S+ — CID 3997879

IUPAC4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile
SMILESN#Cc1cc2c([n+]3c1SCC3CBr)C1CCN2CC1
InChIInChI=1S/C14H15BrN3S/c15-6-11-8-19-14-10(7-16)5-12-13(18(11)14)9-1-3-17(12)4-2-9/h5,9,11H,1-4,6,8H2/q+1
InChIKeyMNOSTYNYXXDMOG-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.58
Rot. Bonds1

About 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile

4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile (PubChem CID 3997879) has the molecular formula C14H15BrN3S+ and a molecular weight of 337.27 g/mol. Its IUPAC name is 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile.

Molecular Properties

Compound Name4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile
PubChem CID3997879
Molecular FormulaC14H15BrN3S+
Molecular Weight337.27 g/mol
Exact Mass336.02
IUPAC Name4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile
SMILESN#Cc1cc2c([n+]3c1SCC3CBr)C1CCN2CC1
InChIInChI=1S/C14H15BrN3S/c15-6-11-8-19-14-10(7-16)5-12-13(18(11)14)9-1-3-17(12)4-2-9/h5,9,11H,1-4,6,8H2/q+1
InChIKeyMNOSTYNYXXDMOG-UHFFFAOYSA-N
XLogP2.58
TPSA30.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile?
The IUPAC name of 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile (CID 3997879) is 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile.
What is the SMILES notation for 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile?
The canonical SMILES for 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile is N#Cc1cc2c([n+]3c1SCC3CBr)C1CCN2CC1.
What is the InChIKey of 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile?
The InChIKey is MNOSTYNYXXDMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN3S/c15-6-11-8-19-14-10(7-16)5-12-13(18(11)14)9-1-3-17(12)4-2-9/h5,9,11H,1-4,6,8H2/q+1.
What are the key properties of 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile?
4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile has a molecular weight of 337.27 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile is sourced from PubChem (CID 3997879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).