4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

C13H11N5O5 — CID 135760830

IUPAC4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1
InChIInChI=1S/C13H11N5O5/c1-7-2-12(19)16-13(15-7)17-14-5-8-3-10-11(23-6-22-10)4-9(8)18(20)21/h2-5H,6H2,1H3,(H2,15,16,17,19)/b14-5+
InChIKeyZZUULYGIQPWWJA-LHHJGKSTSA-N
MW317.26 g/mol
LogP1.16
Rot. Bonds4

About 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one

4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (PubChem CID 135760830) has the molecular formula C13H11N5O5 and a molecular weight of 317.26 g/mol. Its IUPAC name is 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
PubChem CID135760830
Molecular FormulaC13H11N5O5
Molecular Weight317.26 g/mol
Exact Mass317.08
IUPAC Name4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1
InChIInChI=1S/C13H11N5O5/c1-7-2-12(19)16-13(15-7)17-14-5-8-3-10-11(23-6-22-10)4-9(8)18(20)21/h2-5H,6H2,1H3,(H2,15,16,17,19)/b14-5+
InChIKeyZZUULYGIQPWWJA-LHHJGKSTSA-N
XLogP1.16
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (CID 135760830) is 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)n1.
What is the InChIKey of 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The InChIKey is ZZUULYGIQPWWJA-LHHJGKSTSA-N. The full InChI is InChI=1S/C13H11N5O5/c1-7-2-12(19)16-13(15-7)17-14-5-8-3-10-11(23-6-22-10)4-9(8)18(20)21/h2-5H,6H2,1H3,(H2,15,16,17,19)/b14-5+.
What are the key properties of 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one has a molecular weight of 317.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135760830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).