2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C13H13N5O5 — CID 135704632

IUPAC2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(C)cc(=O)[nH]2)c1O
InChIInChI=1S/C13H13N5O5/c1-7-3-11(19)16-13(15-7)17-14-6-8-4-9(18(21)22)5-10(23-2)12(8)20/h3-6,20H,1-2H3,(H2,15,16,17,19)/b14-6+
InChIKeyURNSOTGUHGZHQU-MKMNVTDBSA-N
MW319.28 g/mol
LogP1.15
Rot. Bonds5

About 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135704632) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135704632
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC Name2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(C)cc(=O)[nH]2)c1O
InChIInChI=1S/C13H13N5O5/c1-7-3-11(19)16-13(15-7)17-14-6-8-4-9(18(21)22)5-10(23-2)12(8)20/h3-6,20H,1-2H3,(H2,15,16,17,19)/b14-6+
InChIKeyURNSOTGUHGZHQU-MKMNVTDBSA-N
XLogP1.15
TPSA142.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
(2E)-N-{3-[(E)-[(2-Hydroxy-3-methoxy-5-nitrophenyl)methylidene]amino]propyl}-2-(N-hydroxyimino)acetamide
CID 135957307
2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135447262
N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2-(hydroxyamino)propanehydrazide
CID 156025441
4-(4-fluorophenyl)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
CID 136781095
4-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 136874114
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412075
2-Hydroxy-5-nitrobenzaldehyde (4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)hydrazone
CID 135454402
2-hydroxy-3-methoxy-5-nitrobenzaldehyde N-1-adamantylsemicarbazone
CID 135492194
5-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135704602
4-[(2-hydroxy-3-methoxy-5-nitrobenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135704620
4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135760830

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135704632) is 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(C)cc(=O)[nH]2)c1O.
What is the InChIKey of 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is URNSOTGUHGZHQU-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-7-3-11(19)16-13(15-7)17-14-6-8-4-9(18(21)22)5-10(23-2)12(8)20/h3-6,20H,1-2H3,(H2,15,16,17,19)/b14-6+.
What are the key properties of 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 319.28 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135704632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).