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

C12H11N5O4 — CID 135454402

IUPAC2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C12H11N5O4/c1-7-4-11(19)15-12(14-7)16-13-6-8-5-9(17(20)21)2-3-10(8)18/h2-6,18H,1H3,(H2,14,15,16,19)/b13-6+
InChIKeyYUNDSBNOLHOGKA-AWNIVKPZSA-N
MW289.25 g/mol
LogP1.14
Rot. Bonds4

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

2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135454402) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135454402
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C12H11N5O4/c1-7-4-11(19)15-12(14-7)16-13-6-8-5-9(17(20)21)2-3-10(8)18/h2-6,18H,1H3,(H2,14,15,16,19)/b13-6+
InChIKeyYUNDSBNOLHOGKA-AWNIVKPZSA-N
XLogP1.14
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135454402) is 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2cc([N+](=O)[O-])ccc2O)n1.
What is the InChIKey of 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is YUNDSBNOLHOGKA-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-7-4-11(19)15-12(14-7)16-13-6-8-5-9(17(20)21)2-3-10(8)18/h2-6,18H,1H3,(H2,14,15,16,19)/b13-6+.
What are the key properties of 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 289.25 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135454402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).