6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide

C14H12BrClN2 — CID 11674213

IUPAC6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESC=CC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.[Br-]
InChIInChI=1S/C14H11ClN2.BrH/c1-2-6-17-7-5-11-12-8-10(15)3-4-13(12)16-14(11)9-17;/h2-5,7-9H,1,6H2;1H
InChIKeyFQVUNRIBKFKHHC-UHFFFAOYSA-N
MW323.62 g/mol
LogP0.45
Rot. Bonds2

About 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide

6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide (PubChem CID 11674213) has the molecular formula C14H12BrClN2 and a molecular weight of 323.62 g/mol. Its IUPAC name is 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide
PubChem CID11674213
Molecular FormulaC14H12BrClN2
Molecular Weight323.62 g/mol
Exact Mass321.99
IUPAC Name6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide
SMILESC=CC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.[Br-]
InChIInChI=1S/C14H11ClN2.BrH/c1-2-6-17-7-5-11-12-8-10(15)3-4-13(12)16-14(11)9-17;/h2-5,7-9H,1,6H2;1H
InChIKeyFQVUNRIBKFKHHC-UHFFFAOYSA-N
XLogP0.45
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.62
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide (CID 11674213) is 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide is C=CC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12.[Br-].
What is the InChIKey of 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is FQVUNRIBKFKHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2.BrH/c1-2-6-17-7-5-11-12-8-10(15)3-4-13(12)16-14(11)9-17;/h2-5,7-9H,1,6H2;1H.
What are the key properties of 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide?
6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 323.62 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-prop-2-enyl-9H-pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 11674213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).