10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide

C15H11Br3N2 — CID 23726955

IUPAC10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide
SMILESBrBr.C[n+]1c2ccccc2c(C#N)c2ccccc21.[Br-]
InChIInChI=1S/C15H11N2.Br2.BrH/c1-17-14-8-4-2-6-11(14)13(10-16)12-7-3-5-9-15(12)17;1-2;/h2-9H,1H3;;1H/q+1;;/p-1
InChIKeyHEZLODJHYOXXEF-UHFFFAOYSA-M
MW458.98 g/mol
LogP1.38
Rot. Bonds

About 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide

10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide (PubChem CID 23726955) has the molecular formula C15H11Br3N2 and a molecular weight of 458.98 g/mol. Its IUPAC name is 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide.

Molecular Properties

Compound Name10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide
PubChem CID23726955
Molecular FormulaC15H11Br3N2
Molecular Weight458.98 g/mol
Exact Mass455.85
IUPAC Name10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide
SMILESBrBr.C[n+]1c2ccccc2c(C#N)c2ccccc21.[Br-]
InChIInChI=1S/C15H11N2.Br2.BrH/c1-17-14-8-4-2-6-11(14)13(10-16)12-7-3-5-9-15(12)17;1-2;/h2-9H,1H3;;1H/q+1;;/p-1
InChIKeyHEZLODJHYOXXEF-UHFFFAOYSA-M
XLogP1.38
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-methylanthracene-9-carbonitrile
CID 12617916
10-bromoanthracene-9-carbonitrile
CID 11543731
9-[2-(4-ethylphenyl)ethynyl]-10-methylacridin-10-ium
CID 164610701
10-(2-trimethylsilylethynyl)anthracene-9-carbonitrile
CID 86230221
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
9-acridin-10-ium-9-yl-10-methylacridin-10-ium
CID 143723740
N-heptyl-10-methylacridin-10-ium-9-amine chloride
CID 164609815
4-iodo-1,2-dimethylquinolin-1-ium
CID 121219161
10-benzoylanthracene-9-carbonitrile
CID 71356838
6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide
CID 71348485
10-(3-methylphenyl)anthracene-9-carbonitrile
CID 170561667
10-methyl-9-[2-(10-methylacridin-10-ium-9-yl)acenaphthylen-1-yl]acridin-10-ium
CID 102582812

Frequently Asked Questions

What is the IUPAC name of 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide?
The IUPAC name of 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide (CID 23726955) is 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide.
What is the SMILES notation for 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide?
The canonical SMILES for 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide is BrBr.C[n+]1c2ccccc2c(C#N)c2ccccc21.[Br-].
What is the InChIKey of 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide?
The InChIKey is HEZLODJHYOXXEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11N2.Br2.BrH/c1-17-14-8-4-2-6-11(14)13(10-16)12-7-3-5-9-15(12)17;1-2;/h2-9H,1H3;;1H/q+1;;/p-1.
What are the key properties of 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide?
10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide has a molecular weight of 458.98 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylacridin-10-ium-9-carbonitrile;molecular bromine;bromide is sourced from PubChem (CID 23726955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).