(2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one

C17H18N2O — CID 6386612

IUPAC(2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one
SMILESCn1cccc1/C=C1\CC/C(=C\c2cccn2C)C1=O
InChIInChI=1S/C17H18N2O/c1-18-9-3-5-15(18)11-13-7-8-14(17(13)20)12-16-6-4-10-19(16)2/h3-6,9-12H,7-8H2,1-2H3/b13-11+,14-12+
InChIKeyMXIULFQDWBEWEO-PHEQNACWSA-N
MW266.34 g/mol
LogP3.19
Rot. Bonds2

About (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one (PubChem CID 6386612) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one
PubChem CID6386612
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one
SMILESCn1cccc1/C=C1\CC/C(=C\c2cccn2C)C1=O
InChIInChI=1S/C17H18N2O/c1-18-9-3-5-15(18)11-13-7-8-14(17(13)20)12-16-6-4-10-19(16)2/h3-6,9-12H,7-8H2,1-2H3/b13-11+,14-12+
InChIKeyMXIULFQDWBEWEO-PHEQNACWSA-N
XLogP3.19
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one (CID 6386612) is (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one is Cn1cccc1/C=C1\CC/C(=C\c2cccn2C)C1=O.
What is the InChIKey of (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one?
The InChIKey is MXIULFQDWBEWEO-PHEQNACWSA-N. The full InChI is InChI=1S/C17H18N2O/c1-18-9-3-5-15(18)11-13-7-8-14(17(13)20)12-16-6-4-10-19(16)2/h3-6,9-12H,7-8H2,1-2H3/b13-11+,14-12+.
What are the key properties of (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one has a molecular weight of 266.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[(1-methylpyrrol-2-yl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 6386612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).