4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one

C13H11N3O5 — CID 135777568

IUPAC4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one
SMILESCc1cc(O)c(/C=N/Nc2cccc([N+](=O)[O-])c2)c(=O)o1
InChIInChI=1S/C13H11N3O5/c1-8-5-12(17)11(13(18)21-8)7-14-15-9-3-2-4-10(6-9)16(19)20/h2-7,15,17H,1H3/b14-7+
InChIKeyRNVYLXAZZKSHOK-VGOFMYFVSA-N
MW289.25 g/mol
LogP2.01
Rot. Bonds4

About 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one

4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one (PubChem CID 135777568) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one
PubChem CID135777568
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one
SMILESCc1cc(O)c(/C=N/Nc2cccc([N+](=O)[O-])c2)c(=O)o1
InChIInChI=1S/C13H11N3O5/c1-8-5-12(17)11(13(18)21-8)7-14-15-9-3-2-4-10(6-9)16(19)20/h2-7,15,17H,1H3/b14-7+
InChIKeyRNVYLXAZZKSHOK-VGOFMYFVSA-N
XLogP2.01
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.01
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

3-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-4-hydroxy-6-methylpyran-2-one
CID 136765216
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
5-methyl-2-(4-methylphenyl)-4-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]-1H-pyrazol-3-one
CID 135635142
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
2-ethoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 5098428
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
CID 110842350
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 3918515

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one (CID 135777568) is 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one is Cc1cc(O)c(/C=N/Nc2cccc([N+](=O)[O-])c2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one?
The InChIKey is RNVYLXAZZKSHOK-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-8-5-12(17)11(13(18)21-8)7-14-15-9-3-2-4-10(6-9)16(19)20/h2-7,15,17H,1H3/b14-7+.
What are the key properties of 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one?
4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one has a molecular weight of 289.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one is sourced from PubChem (CID 135777568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).