1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile

C12H8N4O4 — CID 79875583

IUPAC1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1cc([N+](=O)[O-])ccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H8N4O4/c1-7-4-9(16(19)20)2-3-10(7)15-6-8(5-13)11(17)14-12(15)18/h2-4,6H,1H3,(H,14,17,18)
InChIKeyKCTIKDZRUQMTHY-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.61
Rot. Bonds2

About 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79875583) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79875583
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1cc([N+](=O)[O-])ccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H8N4O4/c1-7-4-9(16(19)20)2-3-10(7)15-6-8(5-13)11(17)14-12(15)18/h2-4,6H,1H3,(H,14,17,18)
InChIKeyKCTIKDZRUQMTHY-UHFFFAOYSA-N
XLogP0.61
TPSA121.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 79875583) is 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile is Cc1cc([N+](=O)[O-])ccc1-n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is KCTIKDZRUQMTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c1-7-4-9(16(19)20)2-3-10(7)15-6-8(5-13)11(17)14-12(15)18/h2-4,6H,1H3,(H,14,17,18).
What are the key properties of 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 272.22 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79875583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).