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

C18H22ClNO — CID 2828139

IUPAC(3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C/NCc3ccccc3Cl)C1=O)C2(C)C
InChIInChI=1S/C18H22ClNO/c1-17(2)14-8-9-18(17,3)16(21)13(14)11-20-10-12-6-4-5-7-15(12)19/h4-7,11,14,20H,8-10H2,1-3H3/b13-11-
InChIKeyKCHHRYXXKAVRBG-QBFSEMIESA-N
MW303.83 g/mol
LogP4.34
Rot. Bonds3

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

(3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 2828139) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID2828139
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(/C(=C/NCc3ccccc3Cl)C1=O)C2(C)C
InChIInChI=1S/C18H22ClNO/c1-17(2)14-8-9-18(17,3)16(21)13(14)11-20-10-12-6-4-5-7-15(12)19/h4-7,11,14,20H,8-10H2,1-3H3/b13-11-
InChIKeyKCHHRYXXKAVRBG-QBFSEMIESA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(3E)-1,7,7-trimethyl-3-[(naphthalen-1-ylamino)methylidene]bicyclo[2.2.1]heptan-2-one
CID 6157064
N-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]benzamide
CID 7324825
(1S,3Z,4S)-3-[(2-chloro-5-methylanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309675
(1R,3Z,4S)-1,7,7-trimethyl-3-[(3Z)-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propylidene]bicyclo[2.2.1]heptan-2-one
CID 93474253
(1S,3Z,4S)-3-(aminomethylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102644
(1R,3Z,4S)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 51663067
2-hydroxy-N'-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzohydrazide
CID 5196839
(1R,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 162812947
(1R,3Z,4R)-3-[(4-ethoxyanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98102344
(3E)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59931498
(1S,3Z,4R)-3-ethylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158988
2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide
CID 175791693

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 2828139) is (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(/C(=C/NCc3ccccc3Cl)C1=O)C2(C)C.
What is the InChIKey of (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is KCHHRYXXKAVRBG-QBFSEMIESA-N. The full InChI is InChI=1S/C18H22ClNO/c1-17(2)14-8-9-18(17,3)16(21)13(14)11-20-10-12-6-4-5-7-15(12)19/h4-7,11,14,20H,8-10H2,1-3H3/b13-11-.
What are the key properties of (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 303.83 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[(2-chlorophenyl)methylamino]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2828139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).