3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione

C8H10ClN3O4 — CID 63801499

IUPAC3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CCCl)c1=O
InChIInChI=1S/C8H10ClN3O4/c1-2-10-5-6(12(15)16)7(13)11(4-3-9)8(10)14/h5H,2-4H2,1H3
InChIKeyGRIZPLSTMJZUPJ-UHFFFAOYSA-N
MW247.64 g/mol
LogP0.18
Rot. Bonds4

About 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione

3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione (PubChem CID 63801499) has the molecular formula C8H10ClN3O4 and a molecular weight of 247.64 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
PubChem CID63801499
Molecular FormulaC8H10ClN3O4
Molecular Weight247.64 g/mol
Exact Mass247.04
IUPAC Name3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CCCl)c1=O
InChIInChI=1S/C8H10ClN3O4/c1-2-10-5-6(12(15)16)7(13)11(4-3-9)8(10)14/h5H,2-4H2,1H3
InChIKeyGRIZPLSTMJZUPJ-UHFFFAOYSA-N
XLogP0.18
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione (CID 63801499) is 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(CCCl)c1=O.
What is the InChIKey of 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is GRIZPLSTMJZUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O4/c1-2-10-5-6(12(15)16)7(13)11(4-3-9)8(10)14/h5H,2-4H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione?
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 247.64 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63801499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).