4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride

C18H14ClN3O — CID 56651010

IUPAC4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride
SMILESCl.Nc1cccc(-c2nc(=O)[nH]c3c2ccc2ccccc23)c1
InChIInChI=1S/C18H13N3O.ClH/c19-13-6-3-5-12(10-13)16-15-9-8-11-4-1-2-7-14(11)17(15)21-18(22)20-16;/h1-10H,19H2,(H,20,21,22);1H
InChIKeyLOAMXZSPHUATRG-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.75
Rot. Bonds1

About 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride

4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride (PubChem CID 56651010) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride
PubChem CID56651010
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride
SMILESCl.Nc1cccc(-c2nc(=O)[nH]c3c2ccc2ccccc23)c1
InChIInChI=1S/C18H13N3O.ClH/c19-13-6-3-5-12(10-13)16-15-9-8-11-4-1-2-7-14(11)17(15)21-18(22)20-16;/h1-10H,19H2,(H,20,21,22);1H
InChIKeyLOAMXZSPHUATRG-UHFFFAOYSA-N
XLogP3.75
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride?
The IUPAC name of 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride (CID 56651010) is 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride.
What is the SMILES notation for 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride?
The canonical SMILES for 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride is Cl.Nc1cccc(-c2nc(=O)[nH]c3c2ccc2ccccc23)c1.
What is the InChIKey of 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride?
The InChIKey is LOAMXZSPHUATRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O.ClH/c19-13-6-3-5-12(10-13)16-15-9-8-11-4-1-2-7-14(11)17(15)21-18(22)20-16;/h1-10H,19H2,(H,20,21,22);1H.
What are the key properties of 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride?
4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride has a molecular weight of 323.78 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)-1H-benzo[h]quinazolin-2-one;hydrochloride is sourced from PubChem (CID 56651010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).