2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile

C14H15ClN2O — CID 133465494

IUPAC2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
SMILESC=CCOC1CCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C14H15ClN2O/c1-2-7-18-13-5-6-17(10-13)12-4-3-11(9-16)14(15)8-12/h2-4,8,13H,1,5-7,10H2
InChIKeyYUKRYLGKMICICA-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.99
Rot. Bonds4

About 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile

2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile (PubChem CID 133465494) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
PubChem CID133465494
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
SMILESC=CCOC1CCN(c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C14H15ClN2O/c1-2-7-18-13-5-6-17(10-13)12-4-3-11(9-16)14(15)8-12/h2-4,8,13H,1,5-7,10H2
InChIKeyYUKRYLGKMICICA-UHFFFAOYSA-N
XLogP2.99
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-aminopropoxy)piperidin-1-yl]-2-chlorobenzonitrile
CID 79737068
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
1-(4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465446
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
2-chloro-4-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63511005
4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 70960757
3-bromo-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile
CID 133465388
[(3R)-1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl] formate;4-(1-methoxyethenyl)-N-methylaniline
CID 143882055
2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile
CID 71996072
2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
CID 133337445
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659
4-(3-ethoxypiperidin-1-yl)-2-methylbenzonitrile
CID 81281915

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile (CID 133465494) is 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile is C=CCOC1CCN(c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile?
The InChIKey is YUKRYLGKMICICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-2-7-18-13-5-6-17(10-13)12-4-3-11(9-16)14(15)8-12/h2-4,8,13H,1,5-7,10H2.
What are the key properties of 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile?
2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile has a molecular weight of 262.74 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-prop-2-enoxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 133465494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).