2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one

C12H13ClN2O — CID 4629834

IUPAC2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
SMILESO=C1CCCCC1=CNc1ccc(Cl)cn1
InChIInChI=1S/C12H13ClN2O/c13-10-5-6-12(15-8-10)14-7-9-3-1-2-4-11(9)16/h5-8H,1-4H2,(H,14,15)
InChIKeySMFYRXPDOJIFSK-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.17
Rot. Bonds2

About 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one

2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one (PubChem CID 4629834) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
PubChem CID4629834
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
SMILESO=C1CCCCC1=CNc1ccc(Cl)cn1
InChIInChI=1S/C12H13ClN2O/c13-10-5-6-12(15-8-10)14-7-9-3-1-2-4-11(9)16/h5-8H,1-4H2,(H,14,15)
InChIKeySMFYRXPDOJIFSK-UHFFFAOYSA-N
XLogP3.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 2997562
(2Z)-2-[(3,5-dichloroanilino)methylidene]cyclohexan-1-one
CID 2188500
(2Z)-2-[(3-chloro-4-fluoroanilino)methylidene]cyclohexan-1-one
CID 2189267
5-chloro-N-[(Z)-prop-1-enyl]pyridin-2-amine
CID 89116538
2-[[(3-methyl-2-pyridinyl)amino]methylidene]cyclohexan-1-one
CID 4166687
5-chloro-N-cyclobutylpyridin-2-amine
CID 62414394
2-[(3-methylanilino)methylidene]cycloheptan-1-one
CID 5226356
N-(5-chloro-2-pyridinyl)adamantane-1-carboxamide
CID 2848364
5-chloro-N-piperidin-1-ylpyridin-2-amine
CID 83026137
5-chloro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyridin-2-amine
CID 66218077
(Z)-3-[(5-chloro-2-pyridinyl)amino]-1-phenylprop-2-en-1-one
CID 18531510
2-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexan-1-one
CID 5080547

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one?
The IUPAC name of 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one (CID 4629834) is 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one is O=C1CCCCC1=CNc1ccc(Cl)cn1.
What is the InChIKey of 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one?
The InChIKey is SMFYRXPDOJIFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-10-5-6-12(15-8-10)14-7-9-3-1-2-4-11(9)16/h5-8H,1-4H2,(H,14,15).
What are the key properties of 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one?
2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one has a molecular weight of 236.70 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one is sourced from PubChem (CID 4629834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).