2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C14H15ClN2O2 — CID 135513619

IUPAC2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(Cl)cn2)=C(O)C1
InChIInChI=1S/C14H15ClN2O2/c1-14(2)5-11(18)10(12(19)6-14)8-17-13-4-3-9(15)7-16-13/h3-4,7-8,18H,5-6H2,1-2H3/b17-8+
InChIKeyLYDKEVWPTCLLBO-CAOOACKPSA-N
MW278.74 g/mol
LogP3.64
Rot. Bonds2

About 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135513619) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135513619
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(Cl)cn2)=C(O)C1
InChIInChI=1S/C14H15ClN2O2/c1-14(2)5-11(18)10(12(19)6-14)8-17-13-4-3-9(15)7-16-13/h3-4,7-8,18H,5-6H2,1-2H3/b17-8+
InChIKeyLYDKEVWPTCLLBO-CAOOACKPSA-N
XLogP3.64
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135513619) is 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2ccc(Cl)cn2)=C(O)C1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is LYDKEVWPTCLLBO-CAOOACKPSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14(2)5-11(18)10(12(19)6-14)8-17-13-4-3-9(15)7-16-13/h3-4,7-8,18H,5-6H2,1-2H3/b17-8+.
What are the key properties of 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 278.74 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135513619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).