ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate

C13H13ClN2O2 — CID 139893436

IUPACethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2cnc(Cl)nc2)C=CCC1
InChIInChI=1S/C13H13ClN2O2/c1-2-18-12(17)11-6-4-3-5-10(11)9-7-15-13(14)16-8-9/h3,5,7-8H,2,4,6H2,1H3
InChIKeyCHRIRKPGXXBXLS-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.80
Rot. Bonds3

About ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate

ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 139893436) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID139893436
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Nameethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(c2cnc(Cl)nc2)C=CCC1
InChIInChI=1S/C13H13ClN2O2/c1-2-18-12(17)11-6-4-3-5-10(11)9-7-15-13(14)16-8-9/h3,5,7-8H,2,4,6H2,1H3
InChIKeyCHRIRKPGXXBXLS-UHFFFAOYSA-N
XLogP2.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(6-nitro-3-pyridinyl)cyclohexa-1,3-diene-1-carboxylate
CID 139893315
ethyl 2-(2-aminopyrimidin-5-yl)cyclohexa-1,3-diene-1-sulfonate
CID 139893408
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 5-(2-aminocyclohexa-1,5-dien-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 71010919
ethyl 3-chloro-2-(4-chlorophenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139885993
ethyl (5E,9Z)-6-bromo-7,8-dihydroimidazo[1,5-a]azocine-1-carboxylate
CID 171509820
ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139886002
2-[4-(aminomethyl)phenyl]cyclohexa-1,3-diene-1-carboxamide
CID 143566228
ethyl 3-chloro-5-methylpyrazine-2-carboxylate
CID 131280462
ethyl 3-(2-chloropyrimidin-5-yl)-2,3-dihydroxypropanoate
CID 118141576
ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918317
ethyl 6-chloro-1,2-dihydropyridine-5-carboxylate
CID 163916934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate (CID 139893436) is ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(c2cnc(Cl)nc2)C=CCC1.
What is the InChIKey of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is CHRIRKPGXXBXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-18-12(17)11-6-4-3-5-10(11)9-7-15-13(14)16-8-9/h3,5,7-8H,2,4,6H2,1H3.
What are the key properties of ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate?
ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 264.71 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloropyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139893436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).