2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid

C16H17N5O8 — CID 136502460

IUPAC2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid
SMILESCC(=O)c1c(O)oc(=O)c(/C(C)=N/c2cccc(N=C(N)N)c2)c1O.O=[N+]([O-])O
InChIInChI=1S/C16H16N4O5.HNO3/c1-7(19-9-4-3-5-10(6-9)20-16(17)18)11-13(22)12(8(2)21)15(24)25-14(11)23;2-1(3)4/h3-6,22,24H,1-2H3,(H4,17,18,20);(H,2,3,4)/b19-7+;
InChIKeyHXXTWFYVEADXGX-YRQQTYEQSA-N
MW407.34 g/mol
LogP0.95
Rot. Bonds4

About 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid

2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid (PubChem CID 136502460) has the molecular formula C16H17N5O8 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid.

Molecular Properties

Compound Name2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid
PubChem CID136502460
Molecular FormulaC16H17N5O8
Molecular Weight407.34 g/mol
Exact Mass407.11
IUPAC Name2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid
SMILESCC(=O)c1c(O)oc(=O)c(/C(C)=N/c2cccc(N=C(N)N)c2)c1O.O=[N+]([O-])O
InChIInChI=1S/C16H16N4O5.HNO3/c1-7(19-9-4-3-5-10(6-9)20-16(17)18)11-13(22)12(8(2)21)15(24)25-14(11)23;2-1(3)4/h3-6,22,24H,1-2H3,(H4,17,18,20);(H,2,3,4)/b19-7+;
InChIKeyHXXTWFYVEADXGX-YRQQTYEQSA-N
XLogP0.95
TPSA227.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]-N-ethylbenzamide
CID 136502482
3,5-diacetyl-4,6-dihydroxypyran-2-one
CID 135465969
2-(3-methoxyphenyl)guanidine;nitric acid
CID 67005874
2-(3-methylsulfonylphenyl)guanidine;nitric acid
CID 67269255
2-(3-nitrophenyl)guanidine
CID 15667866
2-(4-methylphenyl)guanidine;nitric acid
CID 12910055
5-acetyl-4,6-dihydroxy-3-(C-methyl-N-undecylcarbonimidoyl)pyran-2-one
CID 135764974
5-acetyl-2,4-dihydroxy-6-oxo-N-phenylpyran-3-carboxamide
CID 136610051
3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one
CID 146020943
N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride
CID 91619584
4-hydroxy-1-methyl-3-[C-methyl-N-(3-nitrophenyl)carbonimidoyl]quinolin-2-one
CID 135457185
3-acetyl-2-hydroxybenzoic acid;2-phenylguanidine
CID 70542552

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid?
The IUPAC name of 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid (CID 136502460) is 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid.
What is the SMILES notation for 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid?
The canonical SMILES for 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid is CC(=O)c1c(O)oc(=O)c(/C(C)=N/c2cccc(N=C(N)N)c2)c1O.O=[N+]([O-])O.
What is the InChIKey of 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid?
The InChIKey is HXXTWFYVEADXGX-YRQQTYEQSA-N. The full InChI is InChI=1S/C16H16N4O5.HNO3/c1-7(19-9-4-3-5-10(6-9)20-16(17)18)11-13(22)12(8(2)21)15(24)25-14(11)23;2-1(3)4/h3-6,22,24H,1-2H3,(H4,17,18,20);(H,2,3,4)/b19-7+;.
What are the key properties of 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid?
2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid has a molecular weight of 407.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(5-acetyl-4,6-dihydroxy-2-oxopyran-3-yl)ethylideneamino]phenyl]guanidine;nitric acid is sourced from PubChem (CID 136502460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).