3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

C14H18N2O — CID 65177455

IUPAC3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2cccnc2N)C1
InChIInChI=1S/C14H18N2O/c1-14(2)8-10(7-12(17)9-14)6-11-4-3-5-16-13(11)15/h3-5,7H,6,8-9H2,1-2H3,(H2,15,16)
InChIKeyXHZOGPJUUAULBE-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.52
Rot. Bonds2

About 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one

3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 65177455) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID65177455
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Cc2cccnc2N)C1
InChIInChI=1S/C14H18N2O/c1-14(2)8-10(7-12(17)9-14)6-11-4-3-5-16-13(11)15/h3-5,7H,6,8-9H2,1-2H3,(H2,15,16)
InChIKeyXHZOGPJUUAULBE-UHFFFAOYSA-N
XLogP2.52
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 65177455) is 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Cc2cccnc2N)C1.
What is the InChIKey of 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XHZOGPJUUAULBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2)8-10(7-12(17)9-14)6-11-4-3-5-16-13(11)15/h3-5,7H,6,8-9H2,1-2H3,(H2,15,16).
What are the key properties of 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 230.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-pyridinyl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 65177455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).