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

C12H11N5O3 — CID 135454398

IUPAC4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N5O3/c1-8-6-11(18)15-12(14-8)16-13-7-9-4-2-3-5-10(9)17(19)20/h2-7H,1H3,(H2,14,15,16,18)/b13-7+
InChIKeyXAAXCKMMGKZWHA-NTUHNPAUSA-N
MW273.25 g/mol
LogP1.43
Rot. Bonds4

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

4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (PubChem CID 135454398) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
PubChem CID135454398
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N5O3/c1-8-6-11(18)15-12(14-8)16-13-7-9-4-2-3-5-10(9)17(19)20/h2-7H,1H3,(H2,14,15,16,18)/b13-7+
InChIKeyXAAXCKMMGKZWHA-NTUHNPAUSA-N
XLogP1.43
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135421727
2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135460312
4-methyl-2-[(2E)-2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135520022
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
4-methyl-2-[2-[[2-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135483293
6-methyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135949852
2-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824191
2-[(2E)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135676351
2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]quinolin-4-amine
CID 45480921
6-tert-butyl-3-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135500693
4-methyl-2-[(2E)-2-[(5-nitrofuran-3-yl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135909037
6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135799281

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one (CID 135454398) is 4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
The InChIKey is XAAXCKMMGKZWHA-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-8-6-11(18)15-12(14-8)16-13-7-9-4-2-3-5-10(9)17(19)20/h2-7H,1H3,(H2,14,15,16,18)/b13-7+.
What are the key properties of 4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one?
4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one has a molecular weight of 273.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135454398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).