2-[(3-methylanilino)methylidene]cycloheptan-1-one

C15H19NO — CID 5226356

IUPAC2-[(3-methylanilino)methylidene]cycloheptan-1-one
SMILESCc1cccc(NC=C2CCCCCC2=O)c1
InChIInChI=1S/C15H19NO/c1-12-6-5-8-14(10-12)16-11-13-7-3-2-4-9-15(13)17/h5-6,8,10-11,16H,2-4,7,9H2,1H3
InChIKeyDEJJXFYGKONGRV-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.82
Rot. Bonds2

About 2-[(3-methylanilino)methylidene]cycloheptan-1-one

2-[(3-methylanilino)methylidene]cycloheptan-1-one (PubChem CID 5226356) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[(3-methylanilino)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(3-methylanilino)methylidene]cycloheptan-1-one
PubChem CID5226356
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-[(3-methylanilino)methylidene]cycloheptan-1-one
SMILESCc1cccc(NC=C2CCCCCC2=O)c1
InChIInChI=1S/C15H19NO/c1-12-6-5-8-14(10-12)16-11-13-7-3-2-4-9-15(13)17/h5-6,8,10-11,16H,2-4,7,9H2,1H3
InChIKeyDEJJXFYGKONGRV-UHFFFAOYSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.82
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-[(3-methylanilino)methylidene]cycloheptan-1-one?
The IUPAC name of 2-[(3-methylanilino)methylidene]cycloheptan-1-one (CID 5226356) is 2-[(3-methylanilino)methylidene]cycloheptan-1-one.
What is the SMILES notation for 2-[(3-methylanilino)methylidene]cycloheptan-1-one?
The canonical SMILES for 2-[(3-methylanilino)methylidene]cycloheptan-1-one is Cc1cccc(NC=C2CCCCCC2=O)c1.
What is the InChIKey of 2-[(3-methylanilino)methylidene]cycloheptan-1-one?
The InChIKey is DEJJXFYGKONGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-12-6-5-8-14(10-12)16-11-13-7-3-2-4-9-15(13)17/h5-6,8,10-11,16H,2-4,7,9H2,1H3.
What are the key properties of 2-[(3-methylanilino)methylidene]cycloheptan-1-one?
2-[(3-methylanilino)methylidene]cycloheptan-1-one has a molecular weight of 229.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylanilino)methylidene]cycloheptan-1-one is sourced from PubChem (CID 5226356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).