2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile

C63H46BrFN6O3 — CID 159425156

About 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile

2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 159425156) has the molecular formula C63H46BrFN6O3 and a molecular weight of 1034.00 g/mol. Its IUPAC name is 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile
• PubChem CID: 159425156
• Molecular Formula: C63H46BrFN6O3
• Molecular Weight: 1034.00 g/mol
• Exact Mass: 1032.28
• IUPAC Name: 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile
• SMILES: CC(C)c1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1.N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccccc1Br.N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccccc1F
• InChI: InChI=1S/C23H20N2O.C20H13BrN2O.C20H13FN2O/c1-14(2)15-7-9-17(10-8-15)21-19-12-11-16-5-3-4-6-18(16)22(19)26-23(25)20(21)13-24;2*21-17-8-4-3-7-14(17)18-15-10-9-12-5-1-2-6-13(12)19(15)24-20(23)16(18)11-22/h3-12,14,21H,25H2,1-2H3;2*1-10,18H,23H2
• InChIKey: LQGIEVMFTGRCGY-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 177.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.00
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile?

The IUPAC name of 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 159425156) is 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile?

The canonical SMILES for 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile is CC(C)c1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1.N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccccc1Br.N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1ccccc1F.

What is the InChIKey of 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile?

The InChIKey is LQGIEVMFTGRCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O.C20H13BrN2O.C20H13FN2O/c1-14(2)15-7-9-17(10-8-15)21-19-12-11-16-5-3-4-6-18(16)22(19)26-23(25)20(21)13-24;2*21-17-8-4-3-7-14(17)18-15-10-9-12-5-1-2-6-13(12)19(15)24-20(23)16(18)11-22/h3-12,14,21H,25H2,1-2H3;2*1-10,18H,23H2.

What are the key properties of 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile?

2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 1034.00 g/mol, XLogP of 14.20, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(2-bromophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile;2-amino-4-(4-propan-2-ylphenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 159425156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).