(1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C18H22ClNO — CID 23309675

IUPAC(1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(Cl)c(N/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)c1
InChIInChI=1S/C18H22ClNO/c1-11-5-6-14(19)15(9-11)20-10-12-13-7-8-18(4,16(12)21)17(13,2)3/h5-6,9-10,13,20H,7-8H2,1-4H3/b12-10-/t13-,18-/m1/s1
InChIKeyHLXSUDISYCTUTM-SZHSMQGVSA-N
MW303.83 g/mol
LogP4.97
Rot. Bonds2

About (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 23309675) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID23309675
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(Cl)c(N/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)c1
InChIInChI=1S/C18H22ClNO/c1-11-5-6-14(19)15(9-11)20-10-12-13-7-8-18(4,16(12)21)17(13,2)3/h5-6,9-10,13,20H,7-8H2,1-4H3/b12-10-/t13-,18-/m1/s1
InChIKeyHLXSUDISYCTUTM-SZHSMQGVSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.97
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 (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 23309675) is (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is Cc1ccc(Cl)c(N/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)c1.
What is the InChIKey of (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is HLXSUDISYCTUTM-SZHSMQGVSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-11-5-6-14(19)15(9-11)20-10-12-13-7-8-18(4,16(12)21)17(13,2)3/h5-6,9-10,13,20H,7-8H2,1-4H3/b12-10-/t13-,18-/m1/s1.
What are the key properties of (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 303.83 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 23309675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).