[2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate

C7H5Cl2N3O4 — CID 174755484

IUPAC[2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate
SMILESO=COCC(Cl)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H5Cl2N3O4/c8-4(1-16-3-13)5-6(12(14)15)7(9)11-2-10-5/h2-4H,1H2
InChIKeyWCSJKPSIRCLHQH-UHFFFAOYSA-N
MW266.04 g/mol
LogP1.49
Rot. Bonds5

About [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate

[2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate (PubChem CID 174755484) has the molecular formula C7H5Cl2N3O4 and a molecular weight of 266.04 g/mol. Its IUPAC name is [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate.

Molecular Properties

Compound Name[2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate
PubChem CID174755484
Molecular FormulaC7H5Cl2N3O4
Molecular Weight266.04 g/mol
Exact Mass264.97
IUPAC Name[2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate
SMILESO=COCC(Cl)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H5Cl2N3O4/c8-4(1-16-3-13)5-6(12(14)15)7(9)11-2-10-5/h2-4H,1H2
InChIKeyWCSJKPSIRCLHQH-UHFFFAOYSA-N
XLogP1.49
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate?
The IUPAC name of [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate (CID 174755484) is [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate.
What is the SMILES notation for [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate?
The canonical SMILES for [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate is O=COCC(Cl)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate?
The InChIKey is WCSJKPSIRCLHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N3O4/c8-4(1-16-3-13)5-6(12(14)15)7(9)11-2-10-5/h2-4H,1H2.
What are the key properties of [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate?
[2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate has a molecular weight of 266.04 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-2-(6-chloro-5-nitropyrimidin-4-yl)ethyl] formate is sourced from PubChem (CID 174755484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).