1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione

C12H17N4O4+ — CID 7316843

IUPAC1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione
SMILESCn1c(/C=C/[NH+]2CCCC2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C12H16N4O4/c1-13-9(5-8-15-6-3-4-7-15)10(16(19)20)11(17)14(2)12(13)18/h5,8H,3-4,6-7H2,1-2H3/p+1/b8-5+
InChIKeyBMTQSPHIKNZHCZ-VMPITWQZSA-O
MW281.29 g/mol
LogP-1.36
Rot. Bonds3

About 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione

1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione (PubChem CID 7316843) has the molecular formula C12H17N4O4+ and a molecular weight of 281.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione
PubChem CID7316843
Molecular FormulaC12H17N4O4+
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione
SMILESCn1c(/C=C/[NH+]2CCCC2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C12H16N4O4/c1-13-9(5-8-15-6-3-4-7-15)10(16(19)20)11(17)14(2)12(13)18/h5,8H,3-4,6-7H2,1-2H3/p+1/b8-5+
InChIKeyBMTQSPHIKNZHCZ-VMPITWQZSA-O
XLogP-1.36
TPSA91.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-1.36
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 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione (CID 7316843) is 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione is Cn1c(/C=C/[NH+]2CCCC2)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione?
The InChIKey is BMTQSPHIKNZHCZ-VMPITWQZSA-O. The full InChI is InChI=1S/C12H16N4O4/c1-13-9(5-8-15-6-3-4-7-15)10(16(19)20)11(17)14(2)12(13)18/h5,8H,3-4,6-7H2,1-2H3/p+1/b8-5+.
What are the key properties of 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione has a molecular weight of 281.29 g/mol, XLogP of -1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-6-[(E)-2-pyrrolidin-1-ium-1-ylethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 7316843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).