(2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one

C16H16N2O — CID 6445552

IUPAC(2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc[nH]2)CCC/C1=C\c1ccc[nH]1
InChIInChI=1S/C16H16N2O/c19-16-12(10-14-6-2-8-17-14)4-1-5-13(16)11-15-7-3-9-18-15/h2-3,6-11,17-18H,1,4-5H2/b12-10+,13-11+
InChIKeyUKIUACHVRRQMGB-DCIPZJNNSA-N
MW252.32 g/mol
LogP3.56
Rot. Bonds2

About (2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one

(2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one (PubChem CID 6445552) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is (2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one
PubChem CID6445552
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name(2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc[nH]2)CCC/C1=C\c1ccc[nH]1
InChIInChI=1S/C16H16N2O/c19-16-12(10-14-6-2-8-17-14)4-1-5-13(16)11-15-7-3-9-18-15/h2-3,6-11,17-18H,1,4-5H2/b12-10+,13-11+
InChIKeyUKIUACHVRRQMGB-DCIPZJNNSA-N
XLogP3.56
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one (CID 6445552) is (2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one is O=C1/C(=C/c2ccc[nH]2)CCC/C1=C\c1ccc[nH]1.
What is the InChIKey of (2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one?
The InChIKey is UKIUACHVRRQMGB-DCIPZJNNSA-N. The full InChI is InChI=1S/C16H16N2O/c19-16-12(10-14-6-2-8-17-14)4-1-5-13(16)11-15-7-3-9-18-15/h2-3,6-11,17-18H,1,4-5H2/b12-10+,13-11+.
What are the key properties of (2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one?
(2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one has a molecular weight of 252.32 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis(1H-pyrrol-2-ylmethylidene)cyclohexan-1-one is sourced from PubChem (CID 6445552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).