(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H20ClNO — CID 7158961

IUPAC(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CN(Cl)c1ccccc1
InChIInChI=1S/C17H20ClNO/c1-16(2)14-9-10-17(16,3)15(20)13(14)11-19(18)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t14-,17+/m0/s1
InChIKeyHLSVJSAWRBGFQT-WMLDXEAASA-N
MW289.81 g/mol
LogP4.56
Rot. Bonds2

About (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 7158961) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID7158961
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CN(Cl)c1ccccc1
InChIInChI=1S/C17H20ClNO/c1-16(2)14-9-10-17(16,3)15(20)13(14)11-19(18)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t14-,17+/m0/s1
InChIKeyHLSVJSAWRBGFQT-WMLDXEAASA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 7158961) is (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CN(Cl)c1ccccc1.
What is the InChIKey of (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is HLSVJSAWRBGFQT-WMLDXEAASA-N. The full InChI is InChI=1S/C17H20ClNO/c1-16(2)14-9-10-17(16,3)15(20)13(14)11-19(18)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 289.81 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7158961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).