2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H19ClN4O5 — CID 4230709

IUPAC2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C23H19ClN4O5/c1-33-20-9-12(5-8-18(20)29)21-14(11-25)23(26)27(16-3-2-4-19(30)22(16)21)15-7-6-13(24)10-17(15)28(31)32/h5-10,21,29H,2-4,26H2,1H3
InChIKeyXRVLZVTXMVBQJZ-UHFFFAOYSA-N
MW466.88 g/mol
LogP4.27
Rot. Bonds4

About 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4230709) has the molecular formula C23H19ClN4O5 and a molecular weight of 466.88 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4230709
Molecular FormulaC23H19ClN4O5
Molecular Weight466.88 g/mol
Exact Mass466.10
IUPAC Name2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C23H19ClN4O5/c1-33-20-9-12(5-8-18(20)29)21-14(11-25)23(26)27(16-3-2-4-19(30)22(16)21)15-7-6-13(24)10-17(15)28(31)32/h5-10,21,29H,2-4,26H2,1H3
InChIKeyXRVLZVTXMVBQJZ-UHFFFAOYSA-N
XLogP4.27
TPSA142.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-amino-1-(5-chloro-2-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4132733
2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3644733
2-amino-1-(2-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4276801
2-amino-1-(2-chloro-3-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3583596
2-amino-1-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4086458
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394
(4R)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2201078
2-amino-1-(4-chloro-2-nitrophenyl)-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4090432
(4S)-2-amino-4-(4-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7123120
2-amino-4-[5-[(4-chloro-2-methylphenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluoro-2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3383362
2-amino-4-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(4-chloro-2-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3443967
(4R)-2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249277

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4230709) is 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)ccc1O.
What is the InChIKey of 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XRVLZVTXMVBQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5/c1-33-20-9-12(5-8-18(20)29)21-14(11-25)23(26)27(16-3-2-4-19(30)22(16)21)15-7-6-13(24)10-17(15)28(31)32/h5-10,21,29H,2-4,26H2,1H3.
What are the key properties of 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 466.88 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-2-nitrophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4230709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).