(3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C19H25NO — CID 3100410

IUPAC(3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(N/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1C
InChIInChI=1S/C19H25NO/c1-12-6-7-14(10-13(12)2)20-11-15-16-8-9-19(5,17(15)21)18(16,3)4/h6-7,10-11,16,20H,8-9H2,1-5H3/b15-11-
InChIKeyBCFQNBKACBVJKN-PTNGSMBKSA-N
MW283.42 g/mol
LogP4.62
Rot. Bonds2

About (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 3100410) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID3100410
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name(3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(N/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1C
InChIInChI=1S/C19H25NO/c1-12-6-7-14(10-13(12)2)20-11-15-16-8-9-19(5,17(15)21)18(16,3)4/h6-7,10-11,16,20H,8-9H2,1-5H3/b15-11-
InChIKeyBCFQNBKACBVJKN-PTNGSMBKSA-N
XLogP4.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.62
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 (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 3100410) is (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is Cc1ccc(N/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1C.
What is the InChIKey of (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is BCFQNBKACBVJKN-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H25NO/c1-12-6-7-14(10-13(12)2)20-11-15-16-8-9-19(5,17(15)21)18(16,3)4/h6-7,10-11,16,20H,8-9H2,1-5H3/b15-11-.
What are the key properties of (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 283.42 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,4-dimethylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 3100410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).