ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate

C12H12ClN3O5S — CID 139893335

IUPACethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1CC=C(Cl)C=C1c1cnc([N+](=O)[O-])nc1
InChIInChI=1S/C12H12ClN3O5S/c1-2-21-22(19,20)11-4-3-9(13)5-10(11)8-6-14-12(15-7-8)16(17)18/h3,5-7,11H,2,4H2,1H3
InChIKeyFQANNNHMHGWEOS-UHFFFAOYSA-N
MW345.76 g/mol
LogP2.03
Rot. Bonds5

About ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate

ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate (PubChem CID 139893335) has the molecular formula C12H12ClN3O5S and a molecular weight of 345.76 g/mol. Its IUPAC name is ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
PubChem CID139893335
Molecular FormulaC12H12ClN3O5S
Molecular Weight345.76 g/mol
Exact Mass345.02
IUPAC Nameethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1CC=C(Cl)C=C1c1cnc([N+](=O)[O-])nc1
InChIInChI=1S/C12H12ClN3O5S/c1-2-21-22(19,20)11-4-3-9(13)5-10(11)8-6-14-12(15-7-8)16(17)18/h3,5-7,11H,2,4H2,1H3
InChIKeyFQANNNHMHGWEOS-UHFFFAOYSA-N
XLogP2.03
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate (CID 139893335) is ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate is CCOS(=O)(=O)C1CC=C(Cl)C=C1c1cnc([N+](=O)[O-])nc1.
What is the InChIKey of ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
The InChIKey is FQANNNHMHGWEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O5S/c1-2-21-22(19,20)11-4-3-9(13)5-10(11)8-6-14-12(15-7-8)16(17)18/h3,5-7,11H,2,4H2,1H3.
What are the key properties of ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate?
ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate has a molecular weight of 345.76 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 139893335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).