(4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C23H17Br2N3O5 — CID 126139352

About (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 126139352) has the molecular formula C23H17Br2N3O5 and a molecular weight of 575.21 g/mol. Its IUPAC name is (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• PubChem CID: 126139352
• Molecular Formula: C23H17Br2N3O5
• Molecular Weight: 575.21 g/mol
• Exact Mass: 572.95
• IUPAC Name: (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• SMILES: N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1
• InChI: InChI=1S/C23H17Br2N3O5/c24-16-8-13(20-15(10-26)23(27)33-19-6-2-5-18(29)21(19)20)9-17(25)22(16)32-11-12-3-1-4-14(7-12)28(30)31/h1,3-4,7-9,20H,2,5-6,11,27H2/t20-/m1/s1
• InChIKey: QJSVHAGSXZPUTR-HXUWFJFHSA-N
• XLogP: 5.51
• TPSA: 128.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.21
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 126139352) is (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(Br)c1.

What is the InChIKey of (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

The InChIKey is QJSVHAGSXZPUTR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17Br2N3O5/c24-16-8-13(20-15(10-26)23(27)33-19-6-2-5-18(29)21(19)20)9-17(25)22(16)32-11-12-3-1-4-14(7-12)28(30)31/h1,3-4,7-9,20H,2,5-6,11,27H2/t20-/m1/s1.

What are the key properties of (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?

(4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 575.21 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 126139352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).