N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide

C20H15FN4O6 — CID 71951300

IUPACN'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1[N+](=O)[O-])NN=Cc1coc2ccc(F)cc2c1=O
InChIInChI=1S/C20H15FN4O6/c21-13-5-6-17-14(9-13)20(28)12(11-31-17)10-22-24-19(27)8-7-18(26)23-15-3-1-2-4-16(15)25(29)30/h1-6,9-11H,7-8H2,(H,23,26)(H,24,27)
InChIKeyYIWDHNHQXPWJGN-UHFFFAOYSA-N
MW426.36 g/mol
LogP2.71
Rot. Bonds7

About N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide

N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide (PubChem CID 71951300) has the molecular formula C20H15FN4O6 and a molecular weight of 426.36 g/mol. Its IUPAC name is N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide
PubChem CID71951300
Molecular FormulaC20H15FN4O6
Molecular Weight426.36 g/mol
Exact Mass426.10
IUPAC NameN'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1[N+](=O)[O-])NN=Cc1coc2ccc(F)cc2c1=O
InChIInChI=1S/C20H15FN4O6/c21-13-5-6-17-14(9-13)20(28)12(11-31-17)10-22-24-19(27)8-7-18(26)23-15-3-1-2-4-16(15)25(29)30/h1-6,9-11H,7-8H2,(H,23,26)(H,24,27)
InChIKeyYIWDHNHQXPWJGN-UHFFFAOYSA-N
XLogP2.71
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide?
The IUPAC name of N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide (CID 71951300) is N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide.
What is the SMILES notation for N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide?
The canonical SMILES for N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide is O=C(CCC(=O)Nc1ccccc1[N+](=O)[O-])NN=Cc1coc2ccc(F)cc2c1=O.
What is the InChIKey of N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide?
The InChIKey is YIWDHNHQXPWJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O6/c21-13-5-6-17-14(9-13)20(28)12(11-31-17)10-22-24-19(27)8-7-18(26)23-15-3-1-2-4-16(15)25(29)30/h1-6,9-11H,7-8H2,(H,23,26)(H,24,27).
What are the key properties of N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide?
N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide has a molecular weight of 426.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(6-fluoro-4-oxochromen-3-yl)methylideneamino]-N-(2-nitrophenyl)butanediamide is sourced from PubChem (CID 71951300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).