N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide

C15H13N3O6 — CID 135400720

IUPACN-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide
SMILESCC(=NNC(=O)c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H13N3O6/c1-8-7-12(19)13(15(21)24-8)9(2)16-17-14(20)10-5-3-4-6-11(10)18(22)23/h3-7,19H,1-2H3,(H,17,20)
InChIKeyGLCVDCSFYPBHAG-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.72
Rot. Bonds4

About N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide

N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide (PubChem CID 135400720) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide
PubChem CID135400720
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC NameN-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide
SMILESCC(=NNC(=O)c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H13N3O6/c1-8-7-12(19)13(15(21)24-8)9(2)16-17-14(20)10-5-3-4-6-11(10)18(22)23/h3-7,19H,1-2H3,(H,17,20)
InChIKeyGLCVDCSFYPBHAG-UHFFFAOYSA-N
XLogP1.72
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.72
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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Related Compounds

2-fluoro-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135496457
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
CID 135679501
2-hydroxy-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2,2-diphenylacetamide
CID 135411294
N-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-nitrobenzamide
CID 170922650
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]pyridine-3-carboxamide
CID 136791522
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-phenylpropanamide
CID 135464797
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitrobenzamide
CID 5396796
N-[1-(3-aminophenyl)ethylideneamino]-2-nitrobenzamide
CID 769756

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide (CID 135400720) is N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide is CC(=NNC(=O)c1ccccc1[N+](=O)[O-])c1c(O)cc(C)oc1=O.
What is the InChIKey of N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide?
The InChIKey is GLCVDCSFYPBHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-8-7-12(19)13(15(21)24-8)9(2)16-17-14(20)10-5-3-4-6-11(10)18(22)23/h3-7,19H,1-2H3,(H,17,20).
What are the key properties of N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide?
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide has a molecular weight of 331.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 135400720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).