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

C14H16ClNO — CID 3296052

IUPAC2-[(3-chloroanilino)methylidene]cycloheptan-1-one
SMILESO=C1CCCCCC1=CNc1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO/c15-12-6-4-7-13(9-12)16-10-11-5-2-1-3-8-14(11)17/h4,6-7,9-10,16H,1-3,5,8H2
InChIKeyBCXSXMBUZZATMU-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.17
Rot. Bonds2

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

2-[(3-chloroanilino)methylidene]cycloheptan-1-one (PubChem CID 3296052) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-[(3-chloroanilino)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(3-chloroanilino)methylidene]cycloheptan-1-one
PubChem CID3296052
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-[(3-chloroanilino)methylidene]cycloheptan-1-one
SMILESO=C1CCCCCC1=CNc1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO/c15-12-6-4-7-13(9-12)16-10-11-5-2-1-3-8-14(11)17/h4,6-7,9-10,16H,1-3,5,8H2
InChIKeyBCXSXMBUZZATMU-UHFFFAOYSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.17
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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Related Compounds

(2Z)-2-[(3,5-dichloroanilino)methylidene]cyclohexan-1-one
CID 2188500
2-[(3-methylanilino)methylidene]cycloheptan-1-one
CID 5226356
(2Z)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one
CID 2189267
2-[(3-chloro-2-methylanilino)methylidene]cyclohexan-1-one
CID 3723029
2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 4629834
2-[[4-(3-methoxyphenoxy)anilino]methylidene]cyclohexan-1-one
CID 3791641
(4E)-4-[(3-chloroanilino)methylidene]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 6517207
N-[4-[[(E)-(2-oxocyclopentylidene)methyl]amino]phenyl]acetamide
CID 933987
2-[[(E)-(2-oxocycloheptylidene)methyl]amino]benzamide
CID 124549827
2-[[(3-methyl-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 4166687
N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide
CID 1104819
2-[(3-chloroanilino)methylidene]-4H-1,4-benzothiazin-3-one
CID 1475209

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloroanilino)methylidene]cycloheptan-1-one?
The IUPAC name of 2-[(3-chloroanilino)methylidene]cycloheptan-1-one (CID 3296052) is 2-[(3-chloroanilino)methylidene]cycloheptan-1-one.
What is the SMILES notation for 2-[(3-chloroanilino)methylidene]cycloheptan-1-one?
The canonical SMILES for 2-[(3-chloroanilino)methylidene]cycloheptan-1-one is O=C1CCCCCC1=CNc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chloroanilino)methylidene]cycloheptan-1-one?
The InChIKey is BCXSXMBUZZATMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-12-6-4-7-13(9-12)16-10-11-5-2-1-3-8-14(11)17/h4,6-7,9-10,16H,1-3,5,8H2.
What are the key properties of 2-[(3-chloroanilino)methylidene]cycloheptan-1-one?
2-[(3-chloroanilino)methylidene]cycloheptan-1-one has a molecular weight of 249.74 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloroanilino)methylidene]cycloheptan-1-one is sourced from PubChem (CID 3296052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).