(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one

C13H14ClNO — CID 909634

IUPAC(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C(Cl)=C\c1ccccc1)N1CCCC1
InChIInChI=1S/C13H14ClNO/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h1-3,6-7,10H,4-5,8-9H2/b12-10+
InChIKeyQBDATSAUQQIXBM-ZRDIBKRKSA-N
MW235.71 g/mol
LogP2.89
Rot. Bonds2

About (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 909634) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID909634
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C(Cl)=C\c1ccccc1)N1CCCC1
InChIInChI=1S/C13H14ClNO/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h1-3,6-7,10H,4-5,8-9H2/b12-10+
InChIKeyQBDATSAUQQIXBM-ZRDIBKRKSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
3-phenyl-2-piperidin-1-ylprop-2-enoic acid
CID 141448411
4-phenyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
CID 57310756
4-phenyl-1-piperidin-1-ylbut-3-ene-1,2-dione
CID 57235481
(E)-N-[(Z)-3-oxo-1-phenyl-3-pyrrolidin-1-ylprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 155278050
(E)-2-chloro-3-phenylprop-2-enamide
CID 909679
(E)-N-[(E)-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-3-phenylprop-2-enamide
CID 2295931
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
piperidine-1-carboxylic acid;styrene
CID 174300067

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one (CID 909634) is (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(/C(Cl)=C\c1ccccc1)N1CCCC1.
What is the InChIKey of (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is QBDATSAUQQIXBM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h1-3,6-7,10H,4-5,8-9H2/b12-10+.
What are the key properties of (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 235.71 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 909634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).