4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile

C12H8N4O3 — CID 90421258

IUPAC4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile
SMILESCC1=NC(c2ccc([N+](=O)[O-])cc2)=NC(=O)C1C#N
InChIInChI=1S/C12H8N4O3/c1-7-10(6-13)12(17)15-11(14-7)8-2-4-9(5-3-8)16(18)19/h2-5,10H,1H3
InChIKeyBBKHUKGMIULWIW-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.48
Rot. Bonds2

About 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile

4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile (PubChem CID 90421258) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile
PubChem CID90421258
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile
SMILESCC1=NC(c2ccc([N+](=O)[O-])cc2)=NC(=O)C1C#N
InChIInChI=1S/C12H8N4O3/c1-7-10(6-13)12(17)15-11(14-7)8-2-4-9(5-3-8)16(18)19/h2-5,10H,1H3
InChIKeyBBKHUKGMIULWIW-UHFFFAOYSA-N
XLogP1.48
TPSA108.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
5-nitro-6-(3-nitrophenyl)-2-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonitrile
CID 142417826
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
3-[3,5-dicyano-2-methyl-6-(4-nitrophenyl)-3,4-dihydropyridin-4-yl]benzoic acid
CID 91549987
4-methyl-6-(4-nitrophenyl)pyridine-2-carbonitrile
CID 20537539
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
5-methyl-3-(4-nitrophenyl)-1-phenylpyrazol-4-ol
CID 15026182
2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 98130719
3-methyl-4-(4-nitrophenyl)-1,2,5-oxadiazole
CID 13144101
4-methylphenol;4-nitrophenol
CID 68529378

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile (CID 90421258) is 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile is CC1=NC(c2ccc([N+](=O)[O-])cc2)=NC(=O)C1C#N.
What is the InChIKey of 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile?
The InChIKey is BBKHUKGMIULWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c1-7-10(6-13)12(17)15-11(14-7)8-2-4-9(5-3-8)16(18)19/h2-5,10H,1H3.
What are the key properties of 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile?
4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile has a molecular weight of 256.22 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-nitrophenyl)-6-oxo-5H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 90421258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).