4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide

C17H12N4O6 — CID 71086640

About 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide

4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 71086640) has the molecular formula C17H12N4O6 and a molecular weight of 368.31 g/mol. Its IUPAC name is 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide
• PubChem CID: 71086640
• Molecular Formula: C17H12N4O6
• Molecular Weight: 368.31 g/mol
• Exact Mass: 368.08
• IUPAC Name: 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide
• SMILES: O=C(N/N=C\C=C\c1ccc([N+](=O)[O-])o1)c1[nH]c(=O)c2ccccc2c1O
• InChI: InChI=1S/C17H12N4O6/c22-15-11-5-1-2-6-12(11)16(23)19-14(15)17(24)20-18-9-3-4-10-7-8-13(27-10)21(25)26/h1-9,22H,(H,19,23)(H,20,24)/b4-3+,18-9-
• InChIKey: LJOMAZIYRNQBCM-DXGRHRPDSA-N
• XLogP: 2.16
• TPSA: 150.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.31
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide?

The IUPAC name of 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide (CID 71086640) is 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide.

What is the SMILES notation for 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide?

The canonical SMILES for 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(N/N=C\C=C\c1ccc([N+](=O)[O-])o1)c1[nH]c(=O)c2ccccc2c1O.

What is the InChIKey of 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide?

The InChIKey is LJOMAZIYRNQBCM-DXGRHRPDSA-N. The full InChI is InChI=1S/C17H12N4O6/c22-15-11-5-1-2-6-12(11)16(23)19-14(15)17(24)20-18-9-3-4-10-7-8-13(27-10)21(25)26/h1-9,22H,(H,19,23)(H,20,24)/b4-3+,18-9-.

What are the key properties of 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide?

4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 368.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 71086640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).