[4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone

C16H17ClN2O — CID 60948438

IUPAC[4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(CCl)cc1)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C16H17ClN2O/c17-11-12-5-7-13(8-6-12)16(20)19-10-2-4-15(19)14-3-1-9-18-14/h1,3,5-9,15,18H,2,4,10-11H2
InChIKeyMXLQUHROLKUTPI-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.73
Rot. Bonds3

About [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone

[4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 60948438) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID60948438
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name[4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(CCl)cc1)N1CCCC1c1ccc[nH]1
InChIInChI=1S/C16H17ClN2O/c17-11-12-5-7-13(8-6-12)16(20)19-10-2-4-15(19)14-3-1-9-18-14/h1,3,5-9,15,18H,2,4,10-11H2
InChIKeyMXLQUHROLKUTPI-UHFFFAOYSA-N
XLogP3.73
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 47028446
1H-indol-5-yl-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 63717325
(3-bromophenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 47176415
[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 71924723
[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43578920
3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 47176526
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 97002054
(5-chloro-2-fluorophenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 47028453
1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
CID 60951109
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 107909521
(4-fluoro-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 115745671

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone (CID 60948438) is [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(CCl)cc1)N1CCCC1c1ccc[nH]1.
What is the InChIKey of [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MXLQUHROLKUTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c17-11-12-5-7-13(8-6-12)16(20)19-10-2-4-15(19)14-3-1-9-18-14/h1,3,5-9,15,18H,2,4,10-11H2.
What are the key properties of [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone?
[4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 288.78 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 60948438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).