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

C12H13ClN2O — CID 2997562

IUPAC(2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\Nc1ccc(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)/b9-7+
InChIKeySMFYRXPDOJIFSK-VQHVLOKHSA-N
MW236.70 g/mol
LogP3.17
Rot. Bonds2

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

(2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one (PubChem CID 2997562) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is (2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
PubChem CID2997562
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name(2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C\Nc1ccc(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)/b9-7+
InChIKeySMFYRXPDOJIFSK-VQHVLOKHSA-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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one (CID 2997562) is (2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one is O=C1CCCC/C1=C\Nc1ccc(Cl)cn1.
What is the InChIKey of (2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one?
The InChIKey is SMFYRXPDOJIFSK-VQHVLOKHSA-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)/b9-7+.
What are the key properties of (2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one?
(2E)-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 (2E)-2-[[(5-chloro-2-pyridinyl)amino]methylidene]cyclohexan-1-one is sourced from PubChem (CID 2997562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).