6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione

C14H12BrN3O4 — CID 5350690

IUPAC6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCn1c(/C=C/c2ccc(Br)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C14H12BrN3O4/c1-16-11(8-5-9-3-6-10(15)7-4-9)12(18(21)22)13(19)17(2)14(16)20/h3-8H,1-2H3/b8-5+
InChIKeyAXMIZDJVWITSNC-VMPITWQZSA-N
MW366.17 g/mol
LogP1.93
Rot. Bonds3

About 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione

6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione (PubChem CID 5350690) has the molecular formula C14H12BrN3O4 and a molecular weight of 366.17 g/mol. Its IUPAC name is 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione
PubChem CID5350690
Molecular FormulaC14H12BrN3O4
Molecular Weight366.17 g/mol
Exact Mass365.00
IUPAC Name6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCn1c(/C=C/c2ccc(Br)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C14H12BrN3O4/c1-16-11(8-5-9-3-6-10(15)7-4-9)12(18(21)22)13(19)17(2)14(16)20/h3-8H,1-2H3/b8-5+
InChIKeyAXMIZDJVWITSNC-VMPITWQZSA-N
XLogP1.93
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
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 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione (CID 5350690) is 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione is Cn1c(/C=C/c2ccc(Br)cc2)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is AXMIZDJVWITSNC-VMPITWQZSA-N. The full InChI is InChI=1S/C14H12BrN3O4/c1-16-11(8-5-9-3-6-10(15)7-4-9)12(18(21)22)13(19)17(2)14(16)20/h3-8H,1-2H3/b8-5+.
What are the key properties of 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 366.17 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(4-bromophenyl)ethenyl]-1,3-dimethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 5350690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).