(2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one

C19H18Cl2N2O+2 — CID 46841453

IUPAC(2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one
SMILESC[n+]1cc(/C=C2/CC/C(=C/c3ccc(Cl)[n+](C)c3)C2=O)ccc1Cl
InChIInChI=1S/C19H18Cl2N2O/c1-22-11-13(3-7-17(22)20)9-15-5-6-16(19(15)24)10-14-4-8-18(21)23(2)12-14/h3-4,7-12H,5-6H2,1-2H3/q+2/b15-9-,16-10-
InChIKeyLNCNHMPVNDFRLH-VULZFCBJSA-N
MW361.27 g/mol
LogP3.47
Rot. Bonds2

About (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one

(2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one (PubChem CID 46841453) has the molecular formula C19H18Cl2N2O+2 and a molecular weight of 361.27 g/mol. Its IUPAC name is (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one
PubChem CID46841453
Molecular FormulaC19H18Cl2N2O+2
Molecular Weight361.27 g/mol
Exact Mass360.08
IUPAC Name(2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one
SMILESC[n+]1cc(/C=C2/CC/C(=C/c3ccc(Cl)[n+](C)c3)C2=O)ccc1Cl
InChIInChI=1S/C19H18Cl2N2O/c1-22-11-13(3-7-17(22)20)9-15-5-6-16(19(15)24)10-14-4-8-18(21)23(2)12-14/h3-4,7-12H,5-6H2,1-2H3/q+2/b15-9-,16-10-
InChIKeyLNCNHMPVNDFRLH-VULZFCBJSA-N
XLogP3.47
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2,6-bis(3-pyridinylmethylene)cyclohexanone
CID 1587345
4-(6-Chloropyridin-3-yl)-3-[(6-chloropyridin-3-yl)methyl]butan-2-one
CID 1474695
1-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-3-methyl-pyridinium
CID 24746912
(3Z,5E)-1-Methyl-3,5-bis[(pyridin-3-YL)methylidene]piperidin-4-one
CID 2265240
(3E,5E)-1-Methyl-3,5-bis(3-pyridinylmethylene)-4-piperidinone
CID 2265242
2,6-Bis(3-pyridylmethylene)cyclohexan-1-one
CID 5322711
Mls000766145
CID 5382674
(2E,5E)-2,5-bis(pyridin-3-ylmethylene)cyclopentanone
CID 5868062
3,3-Bis[(6-chloro-3-pyridinyl)methyl]-2,4-pentanedione
CID 1474694
(1E,4E)-1-(6-chloro-3-pyridinyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 52937233
(2E,5E)-2,5-bis(pyridin-4-ylmethylene)cyclopentanone
CID 5925463
1-[(6-Chloropyridin-3-yl)methyl]piperidin-2-one
CID 3745943

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one?
The IUPAC name of (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one (CID 46841453) is (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one is C[n+]1cc(/C=C2/CC/C(=C/c3ccc(Cl)[n+](C)c3)C2=O)ccc1Cl.
What is the InChIKey of (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one?
The InChIKey is LNCNHMPVNDFRLH-VULZFCBJSA-N. The full InChI is InChI=1S/C19H18Cl2N2O/c1-22-11-13(3-7-17(22)20)9-15-5-6-16(19(15)24)10-14-4-8-18(21)23(2)12-14/h3-4,7-12H,5-6H2,1-2H3/q+2/b15-9-,16-10-.
What are the key properties of (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one?
(2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one has a molecular weight of 361.27 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2,5-bis[(6-chloro-1-methylpyridin-1-ium-3-yl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 46841453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).