2-(anilinomethylidene)cycloheptan-1-one

C14H17NO — CID 3677087

IUPAC2-(anilinomethylidene)cycloheptan-1-one
SMILESO=C1CCCCCC1=CNc1ccccc1
InChIInChI=1S/C14H17NO/c16-14-10-6-1-3-7-12(14)11-15-13-8-4-2-5-9-13/h2,4-5,8-9,11,15H,1,3,6-7,10H2
InChIKeyKNDNWWUBIBGMPX-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.52
Rot. Bonds2

About 2-(anilinomethylidene)cycloheptan-1-one

2-(anilinomethylidene)cycloheptan-1-one (PubChem CID 3677087) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-(anilinomethylidene)cycloheptan-1-one.

Molecular Properties

Compound Name2-(anilinomethylidene)cycloheptan-1-one
PubChem CID3677087
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-(anilinomethylidene)cycloheptan-1-one
SMILESO=C1CCCCCC1=CNc1ccccc1
InChIInChI=1S/C14H17NO/c16-14-10-6-1-3-7-12(14)11-15-13-8-4-2-5-9-13/h2,4-5,8-9,11,15H,1,3,6-7,10H2
InChIKeyKNDNWWUBIBGMPX-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(anilinomethylidene)cycloheptan-1-one?
The IUPAC name of 2-(anilinomethylidene)cycloheptan-1-one (CID 3677087) is 2-(anilinomethylidene)cycloheptan-1-one.
What is the SMILES notation for 2-(anilinomethylidene)cycloheptan-1-one?
The canonical SMILES for 2-(anilinomethylidene)cycloheptan-1-one is O=C1CCCCCC1=CNc1ccccc1.
What is the InChIKey of 2-(anilinomethylidene)cycloheptan-1-one?
The InChIKey is KNDNWWUBIBGMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c16-14-10-6-1-3-7-12(14)11-15-13-8-4-2-5-9-13/h2,4-5,8-9,11,15H,1,3,6-7,10H2.
What are the key properties of 2-(anilinomethylidene)cycloheptan-1-one?
2-(anilinomethylidene)cycloheptan-1-one has a molecular weight of 215.30 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anilinomethylidene)cycloheptan-1-one is sourced from PubChem (CID 3677087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).