7-(2-chloropyrimidin-5-yl)hept-6-enoic acid

C11H13ClN2O2 — CID 170760433

IUPAC7-(2-chloropyrimidin-5-yl)hept-6-enoic acid
SMILESO=C(O)CCCCC=Cc1cnc(Cl)nc1
InChIInChI=1S/C11H13ClN2O2/c12-11-13-7-9(8-14-11)5-3-1-2-4-6-10(15)16/h3,5,7-8H,1-2,4,6H2,(H,15,16)
InChIKeyOFWJANDLAMQMRO-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.79
Rot. Bonds6

About 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid

7-(2-chloropyrimidin-5-yl)hept-6-enoic acid (PubChem CID 170760433) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid.

Molecular Properties

Compound Name7-(2-chloropyrimidin-5-yl)hept-6-enoic acid
PubChem CID170760433
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name7-(2-chloropyrimidin-5-yl)hept-6-enoic acid
SMILESO=C(O)CCCCC=Cc1cnc(Cl)nc1
InChIInChI=1S/C11H13ClN2O2/c12-11-13-7-9(8-14-11)5-3-1-2-4-6-10(15)16/h3,5,7-8H,1-2,4,6H2,(H,15,16)
InChIKeyOFWJANDLAMQMRO-UHFFFAOYSA-N
XLogP2.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-7-pyridin-3-ylhept-6-enoic acid
CID 13417279
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
(E)-8-(4-cyanophenyl)oct-7-enoic acid
CID 70068307
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
tetradec-6-enedioic acid
CID 151545129
18-chlorooctadec-9-enoic acid
CID 54535239
10-(3-fluorophenyl)dec-9-enoic acid
CID 66874108
(E)-6-(4-bromophenyl)hex-5-enoic acid
CID 14939379
tetradeca-5,8-dienedioic acid
CID 54091580

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid?
The IUPAC name of 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid (CID 170760433) is 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid.
What is the SMILES notation for 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid?
The canonical SMILES for 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid is O=C(O)CCCCC=Cc1cnc(Cl)nc1.
What is the InChIKey of 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid?
The InChIKey is OFWJANDLAMQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c12-11-13-7-9(8-14-11)5-3-1-2-4-6-10(15)16/h3,5,7-8H,1-2,4,6H2,(H,15,16).
What are the key properties of 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid?
7-(2-chloropyrimidin-5-yl)hept-6-enoic acid has a molecular weight of 240.69 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloropyrimidin-5-yl)hept-6-enoic acid is sourced from PubChem (CID 170760433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).