4-(acridin-9-ylmethyl)benzonitrile;hydrochloride

C21H15ClN2 — CID 90679767

IUPAC4-(acridin-9-ylmethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C21H14N2.ClH/c22-14-16-11-9-15(10-12-16)13-19-17-5-1-3-7-20(17)23-21-8-4-2-6-18(19)21;/h1-12H,13H2;1H
InChIKeyOVXKSMMEVYGYQQ-UHFFFAOYSA-N
MW330.82 g/mol
LogP5.27
Rot. Bonds2

About 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride

4-(acridin-9-ylmethyl)benzonitrile;hydrochloride (PubChem CID 90679767) has the molecular formula C21H15ClN2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(acridin-9-ylmethyl)benzonitrile;hydrochloride
PubChem CID90679767
Molecular FormulaC21H15ClN2
Molecular Weight330.82 g/mol
Exact Mass330.09
IUPAC Name4-(acridin-9-ylmethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C21H14N2.ClH/c22-14-16-11-9-15(10-12-16)13-19-17-5-1-3-7-20(17)23-21-8-4-2-6-18(19)21;/h1-12H,13H2;1H
InChIKeyOVXKSMMEVYGYQQ-UHFFFAOYSA-N
XLogP5.27
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.82
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride?
The IUPAC name of 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride (CID 90679767) is 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride?
The InChIKey is OVXKSMMEVYGYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2.ClH/c22-14-16-11-9-15(10-12-16)13-19-17-5-1-3-7-20(17)23-21-8-4-2-6-18(19)21;/h1-12H,13H2;1H.
What are the key properties of 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride?
4-(acridin-9-ylmethyl)benzonitrile;hydrochloride has a molecular weight of 330.82 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acridin-9-ylmethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 90679767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).