2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone

C15H17ClN2O — CID 63306610

IUPAC2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone
SMILESCc1cccnc1Cn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C15H17ClN2O/c1-10-5-4-6-17-14(10)9-18-11(2)7-13(12(18)3)15(19)8-16/h4-7H,8-9H2,1-3H3
InChIKeyFFKMLDJFZCQHMJ-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.28
Rot. Bonds4

About 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone (PubChem CID 63306610) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone
PubChem CID63306610
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone
SMILESCc1cccnc1Cn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C15H17ClN2O/c1-10-5-4-6-17-14(10)9-18-11(2)7-13(12(18)3)15(19)8-16/h4-7H,8-9H2,1-3H3
InChIKeyFFKMLDJFZCQHMJ-UHFFFAOYSA-N
XLogP3.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone (CID 63306610) is 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone is Cc1cccnc1Cn1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is FFKMLDJFZCQHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-10-5-4-6-17-14(10)9-18-11(2)7-13(12(18)3)15(19)8-16/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 276.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 63306610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).