2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one

C13H20ClNO — CID 139635691

IUPAC2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one
SMILESO=C1CCCC(NC2CCCCCC2)=C1Cl
InChIInChI=1S/C13H20ClNO/c14-13-11(8-5-9-12(13)16)15-10-6-3-1-2-4-7-10/h10,15H,1-9H2
InChIKeyDFNDOEULAJSUIB-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.50
Rot. Bonds2

About 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one

2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one (PubChem CID 139635691) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one
PubChem CID139635691
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one
SMILESO=C1CCCC(NC2CCCCCC2)=C1Cl
InChIInChI=1S/C13H20ClNO/c14-13-11(8-5-9-12(13)16)15-10-6-3-1-2-4-7-10/h10,15H,1-9H2
InChIKeyDFNDOEULAJSUIB-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one?
The IUPAC name of 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one (CID 139635691) is 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one?
The canonical SMILES for 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one is O=C1CCCC(NC2CCCCCC2)=C1Cl.
What is the InChIKey of 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one?
The InChIKey is DFNDOEULAJSUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c14-13-11(8-5-9-12(13)16)15-10-6-3-1-2-4-7-10/h10,15H,1-9H2.
What are the key properties of 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one?
2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one has a molecular weight of 241.76 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(cycloheptylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 139635691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).