ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

C12H12ClN3O5S — CID 139893320

IUPACethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc([N+](=O)[O-])nc2)C=C(Cl)CC1
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/h5-7H,2-4H2,1H3
InChIKeyINCSEBJYIGBKJS-UHFFFAOYSA-N
MW345.76 g/mol
LogP2.38
Rot. Bonds5

About ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate

ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (PubChem CID 139893320) 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-1,3-diene-1-sulfonate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
PubChem CID139893320
Molecular FormulaC12H12ClN3O5S
Molecular Weight345.76 g/mol
Exact Mass345.02
IUPAC Nameethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
SMILESCCOS(=O)(=O)C1=C(c2cnc([N+](=O)[O-])nc2)C=C(Cl)CC1
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/h5-7H,2-4H2,1H3
InChIKeyINCSEBJYIGBKJS-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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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Related Compounds

Ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893318
Ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893319
Ethyl 2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893324
Ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893335
Ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893346
Ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-1,3-diene-1-sulfonate
CID 139893356
Ethyl 2-(2-aminopyrimidin-5-yl)-4-chlorocyclohexa-2,4-diene-1-sulfonate
CID 139893365
Ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893370
Ethyl 4-chloro-2-(2-methoxypyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893374
Ethyl 2-(2-nitropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893386
Ethyl 4-chloro-2-(2-chloropyrimidin-5-yl)cyclohexa-2,4-diene-1-sulfonate
CID 139893387
Ethyl 2-(2-aminopyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893408

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate (CID 139893320) is ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate is CCOS(=O)(=O)C1=C(c2cnc([N+](=O)[O-])nc2)C=C(Cl)CC1.
What is the InChIKey of ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
The InChIKey is INCSEBJYIGBKJS-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/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate?
ethyl 4-chloro-2-(2-nitropyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate has a molecular weight of 345.76 g/mol, XLogP of 2.38, 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-1,3-diene-1-sulfonate is sourced from PubChem (CID 139893320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).