2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide

C23H16ClN3O5 — CID 4569017

IUPAC2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H16ClN3O5/c1-32-21-11-10-16(27(30)31)12-20(21)25-22(28)19-13-26(15-8-6-14(24)7-9-15)23(29)18-5-3-2-4-17(18)19/h2-13H,1H3,(H,25,28)
InChIKeyAXYJVOCPPVHMDU-UHFFFAOYSA-N
MW449.85 g/mol
LogP4.81
Rot. Bonds5

About 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide

2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 4569017) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID4569017
Molecular FormulaC23H16ClN3O5
Molecular Weight449.85 g/mol
Exact Mass449.08
IUPAC Name2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H16ClN3O5/c1-32-21-11-10-16(27(30)31)12-20(21)25-22(28)19-13-26(15-8-6-14(24)7-9-15)23(29)18-5-3-2-4-17(18)19/h2-13H,1H3,(H,25,28)
InChIKeyAXYJVOCPPVHMDU-UHFFFAOYSA-N
XLogP4.81
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide (CID 4569017) is 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is AXYJVOCPPVHMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5/c1-32-21-11-10-16(27(30)31)12-20(21)25-22(28)19-13-26(15-8-6-14(24)7-9-15)23(29)18-5-3-2-4-17(18)19/h2-13H,1H3,(H,25,28).
What are the key properties of 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide?
2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 449.85 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 4569017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).