4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile

C13H11ClN2O — CID 139893403

IUPAC4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCOc1ccc(C2=C(C#N)CCC(Cl)=C2)cn1
InChIInChI=1S/C13H11ClN2O/c1-17-13-5-3-10(8-16-13)12-6-11(14)4-2-9(12)7-15/h3,5-6,8H,2,4H2,1H3
InChIKeyHUZWNGVZTPDMHQ-UHFFFAOYSA-N
MW246.70 g/mol
LogP3.28
Rot. Bonds2

About 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile

4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 139893403) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID139893403
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCOc1ccc(C2=C(C#N)CCC(Cl)=C2)cn1
InChIInChI=1S/C13H11ClN2O/c1-17-13-5-3-10(8-16-13)12-6-11(14)4-2-9(12)7-15/h3,5-6,8H,2,4H2,1H3
InChIKeyHUZWNGVZTPDMHQ-UHFFFAOYSA-N
XLogP3.28
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile (CID 139893403) is 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile is COc1ccc(C2=C(C#N)CCC(Cl)=C2)cn1.
What is the InChIKey of 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is HUZWNGVZTPDMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-17-13-5-3-10(8-16-13)12-6-11(14)4-2-9(12)7-15/h3,5-6,8H,2,4H2,1H3.
What are the key properties of 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile?
4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 246.70 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 139893403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).