1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one

C13H14Cl2N2O — CID 174516218

IUPAC1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
SMILESO=C(C(CCl)c1ccc[nH]1)C(CCl)c1ccc[nH]1
InChIInChI=1S/C13H14Cl2N2O/c14-7-9(11-3-1-5-16-11)13(18)10(8-15)12-4-2-6-17-12/h1-6,9-10,16-17H,7-8H2
InChIKeyXAOIRRDQZUQAGO-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.26
Rot. Bonds6

About 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one

1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one (PubChem CID 174516218) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
PubChem CID174516218
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
SMILESO=C(C(CCl)c1ccc[nH]1)C(CCl)c1ccc[nH]1
InChIInChI=1S/C13H14Cl2N2O/c14-7-9(11-3-1-5-16-11)13(18)10(8-15)12-4-2-6-17-12/h1-6,9-10,16-17H,7-8H2
InChIKeyXAOIRRDQZUQAGO-UHFFFAOYSA-N
XLogP3.26
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one?
The IUPAC name of 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one (CID 174516218) is 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one.
What is the SMILES notation for 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one?
The canonical SMILES for 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one is O=C(C(CCl)c1ccc[nH]1)C(CCl)c1ccc[nH]1.
What is the InChIKey of 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one?
The InChIKey is XAOIRRDQZUQAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c14-7-9(11-3-1-5-16-11)13(18)10(8-15)12-4-2-6-17-12/h1-6,9-10,16-17H,7-8H2.
What are the key properties of 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one?
1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one has a molecular weight of 285.17 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one is sourced from PubChem (CID 174516218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).