1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione

C14H12N4O6 — CID 6254652

IUPAC1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione
SMILESCn1c(/C=C/c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C14H12N4O6/c1-15-11(12(18(23)24)13(19)16(2)14(15)20)7-6-9-4-3-5-10(8-9)17(21)22/h3-8H,1-2H3/b7-6+
InChIKeyAYHOMNNXNBYAFJ-VOTSOKGWSA-N
MW332.27 g/mol
LogP1.07
Rot. Bonds4

About 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione

1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione (PubChem CID 6254652) has the molecular formula C14H12N4O6 and a molecular weight of 332.27 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione
PubChem CID6254652
Molecular FormulaC14H12N4O6
Molecular Weight332.27 g/mol
Exact Mass332.08
IUPAC Name1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione
SMILESCn1c(/C=C/c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C14H12N4O6/c1-15-11(12(18(23)24)13(19)16(2)14(15)20)7-6-9-4-3-5-10(8-9)17(21)22/h3-8H,1-2H3/b7-6+
InChIKeyAYHOMNNXNBYAFJ-VOTSOKGWSA-N
XLogP1.07
TPSA130.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione (CID 6254652) is 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione is Cn1c(/C=C/c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione?
The InChIKey is AYHOMNNXNBYAFJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H12N4O6/c1-15-11(12(18(23)24)13(19)16(2)14(15)20)7-6-9-4-3-5-10(8-9)17(21)22/h3-8H,1-2H3/b7-6+.
What are the key properties of 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione has a molecular weight of 332.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-6-[(E)-2-(3-nitrophenyl)ethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 6254652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).