1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione

C7H6ClN3O4 — CID 78951342

IUPAC1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CC=CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6ClN3O4/c8-2-1-3-10-4-5(11(14)15)6(12)9-7(10)13/h1-2,4H,3H2,(H,9,12,13)
InChIKeyLZRVEVUUMYMZGG-UHFFFAOYSA-N
MW231.59 g/mol
LogP0.20
Rot. Bonds3

About 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione

1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione (PubChem CID 78951342) has the molecular formula C7H6ClN3O4 and a molecular weight of 231.59 g/mol. Its IUPAC name is 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione
PubChem CID78951342
Molecular FormulaC7H6ClN3O4
Molecular Weight231.59 g/mol
Exact Mass231.00
IUPAC Name1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CC=CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6ClN3O4/c8-2-1-3-10-4-5(11(14)15)6(12)9-7(10)13/h1-2,4H,3H2,(H,9,12,13)
InChIKeyLZRVEVUUMYMZGG-UHFFFAOYSA-N
XLogP0.20
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 50.20
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione (CID 78951342) is 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n(CC=CCl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is LZRVEVUUMYMZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O4/c8-2-1-3-10-4-5(11(14)15)6(12)9-7(10)13/h1-2,4H,3H2,(H,9,12,13).
What are the key properties of 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione?
1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 231.59 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 78951342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).