1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone

C6H3Cl2N3O3 — CID 118969676

IUPAC1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone
SMILESCC(=O)c1nc(Cl)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H3Cl2N3O3/c1-2(12)3-4(11(13)14)5(7)10-6(8)9-3/h1H3
InChIKeyDNJWDAUAYZPBRX-UHFFFAOYSA-N
MW236.01 g/mol
LogP1.89
Rot. Bonds2

About 1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone

1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone (PubChem CID 118969676) has the molecular formula C6H3Cl2N3O3 and a molecular weight of 236.01 g/mol. Its IUPAC name is 1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone
PubChem CID118969676
Molecular FormulaC6H3Cl2N3O3
Molecular Weight236.01 g/mol
Exact Mass234.96
IUPAC Name1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone
SMILESCC(=O)c1nc(Cl)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H3Cl2N3O3/c1-2(12)3-4(11(13)14)5(7)10-6(8)9-3/h1H3
InChIKeyDNJWDAUAYZPBRX-UHFFFAOYSA-N
XLogP1.89
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.01
LogP ≤ 51.89
H-Bond Donors ≤ 50
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-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone?
The IUPAC name of 1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone (CID 118969676) is 1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone is CC(=O)c1nc(Cl)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone?
The InChIKey is DNJWDAUAYZPBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2N3O3/c1-2(12)3-4(11(13)14)5(7)10-6(8)9-3/h1H3.
What are the key properties of 1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone?
1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone has a molecular weight of 236.01 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-5-nitropyrimidin-4-yl)ethanone is sourced from PubChem (CID 118969676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).