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

C23H18BrN3O5 — CID 126132506

IUPAC(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18BrN3O5/c24-14-6-9-19(31-12-13-4-7-15(8-5-13)27(29)30)16(10-14)21-17(11-25)23(26)32-20-3-1-2-18(28)22(20)21/h4-10,21H,1-3,12,26H2/t21-/m1/s1
InChIKeyAXWCFIUXENQWNA-OAQYLSRUSA-N
MW496.32 g/mol
LogP4.75
Rot. Bonds5

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

(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 126132506) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is (4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID126132506
Molecular FormulaC23H18BrN3O5
Molecular Weight496.32 g/mol
Exact Mass495.04
IUPAC Name(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18BrN3O5/c24-14-6-9-19(31-12-13-4-7-15(8-5-13)27(29)30)16(10-14)21-17(11-25)23(26)32-20-3-1-2-18(28)22(20)21/h4-10,21H,1-3,12,26H2/t21-/m1/s1
InChIKeyAXWCFIUXENQWNA-OAQYLSRUSA-N
XLogP4.75
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3141290
(4S)-2-amino-4-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312592
2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4217880
(4R)-2-amino-4-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139352
9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 3964331
methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133854
(4R)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126142305
(4S)-2-amino-4-[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126136143
(4R)-2-amino-4-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1162673
2-amino-4-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3928716
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2838990

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 126132506) is (4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[5-bromo-2-[(4-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)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is AXWCFIUXENQWNA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c24-14-6-9-19(31-12-13-4-7-15(8-5-13)27(29)30)16(10-14)21-17(11-25)23(26)32-20-3-1-2-18(28)22(20)21/h4-10,21H,1-3,12,26H2/t21-/m1/s1.
What are the key properties of (4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 496.32 g/mol, XLogP of 4.75, 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-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 126132506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).