3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride

C36H34BrClN2O8 — CID 158317398

About 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride

3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride (PubChem CID 158317398) has the molecular formula C36H34BrClN2O8 and a molecular weight of 738.03 g/mol. Its IUPAC name is 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride
• PubChem CID: 158317398
• Molecular Formula: C36H34BrClN2O8
• Molecular Weight: 738.03 g/mol
• Exact Mass: 736.12
• IUPAC Name: 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride
• SMILES: Cl.NC1COc2ccccc2C1O.Nc1coc2ccccc2c1=O.O=C1CCOc2ccccc21.O=C1c2ccccc2OCC1Br
• InChI: InChI=1S/C9H7BrO2.C9H11NO2.C9H7NO2.C9H8O2.ClH/c3*10-7-5-12-8-4-2-1-3-6(8)9(7)11;10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,7H,5H2;1-4,7,9,11H,5,10H2;1-5H,10H2;1-4H,5-6H2;1H
• InChIKey: BIMBFDNWBFOGEU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 164.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.03
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride?

The IUPAC name of 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride (CID 158317398) is 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride.

What is the SMILES notation for 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride?

The canonical SMILES for 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride is Cl.NC1COc2ccccc2C1O.Nc1coc2ccccc2c1=O.O=C1CCOc2ccccc21.O=C1c2ccccc2OCC1Br.

What is the InChIKey of 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride?

The InChIKey is BIMBFDNWBFOGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2.C9H11NO2.C9H7NO2.C9H8O2.ClH/c3*10-7-5-12-8-4-2-1-3-6(8)9(7)11;10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,7H,5H2;1-4,7,9,11H,5,10H2;1-5H,10H2;1-4H,5-6H2;1H.

What are the key properties of 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride?

3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride has a molecular weight of 738.03 g/mol, XLogP of 5.91, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminochromen-4-one;3-amino-3,4-dihydro-2H-chromen-4-ol;3-bromo-2,3-dihydrochromen-4-one;2,3-dihydrochromen-4-one;hydrochloride is sourced from PubChem (CID 158317398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).