3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one

C13H14ClNO — CID 107382774

IUPAC3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2ccncc2Cl)CCCC1
InChIInChI=1S/C13H14ClNO/c14-13-9-15-6-5-11(13)7-10-3-1-2-4-12(16)8-10/h5-6,8-9H,1-4,7H2
InChIKeyQDLDUPFQGFJJIK-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.35
Rot. Bonds2

About 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one

3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one (PubChem CID 107382774) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one
PubChem CID107382774
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2ccncc2Cl)CCCC1
InChIInChI=1S/C13H14ClNO/c14-13-9-15-6-5-11(13)7-10-3-1-2-4-12(16)8-10/h5-6,8-9H,1-4,7H2
InChIKeyQDLDUPFQGFJJIK-UHFFFAOYSA-N
XLogP3.35
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one (CID 107382774) is 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one is O=C1C=C(Cc2ccncc2Cl)CCCC1.
What is the InChIKey of 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one?
The InChIKey is QDLDUPFQGFJJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-13-9-15-6-5-11(13)7-10-3-1-2-4-12(16)8-10/h5-6,8-9H,1-4,7H2.
What are the key properties of 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one?
3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one has a molecular weight of 235.71 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107382774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).