1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium

C14H17N2O2+ — CID 170417690

IUPAC1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium
SMILESC[N+]#CC1(c2ccc(OC)cn2)CCC(=O)CC1
InChIInChI=1S/C14H17N2O2/c1-15-10-14(7-5-11(17)6-8-14)13-4-3-12(18-2)9-16-13/h3-4,9H,5-8H2,1-2H3/q+1
InChIKeySGHYKQNFWMLJNS-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.43
Rot. Bonds2

About 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium

1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium (PubChem CID 170417690) has the molecular formula C14H17N2O2+ and a molecular weight of 245.30 g/mol. Its IUPAC name is 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium.

Molecular Properties

Compound Name1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium
PubChem CID170417690
Molecular FormulaC14H17N2O2+
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium
SMILESC[N+]#CC1(c2ccc(OC)cn2)CCC(=O)CC1
InChIInChI=1S/C14H17N2O2/c1-15-10-14(7-5-11(17)6-8-14)13-4-3-12(18-2)9-16-13/h3-4,9H,5-8H2,1-2H3/q+1
InChIKeySGHYKQNFWMLJNS-UHFFFAOYSA-N
XLogP2.43
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium?
The IUPAC name of 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium (CID 170417690) is 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium.
What is the SMILES notation for 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium?
The canonical SMILES for 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium is C[N+]#CC1(c2ccc(OC)cn2)CCC(=O)CC1.
What is the InChIKey of 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium?
The InChIKey is SGHYKQNFWMLJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O2/c1-15-10-14(7-5-11(17)6-8-14)13-4-3-12(18-2)9-16-13/h3-4,9H,5-8H2,1-2H3/q+1.
What are the key properties of 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium?
1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium has a molecular weight of 245.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2-pyridinyl)-N-methyl-4-oxocyclohexane-1-carbonitrilium is sourced from PubChem (CID 170417690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).