(3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile

C7H9ClN2O — CID 90446893

IUPAC(3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CCN(C(=O)CCl)C1
InChIInChI=1S/C7H9ClN2O/c8-3-7(11)10-2-1-6(4-9)5-10/h6H,1-3,5H2/t6-/m1/s1
InChIKeyNXEQDIAXZXKMNH-ZCFIWIBFSA-N
MW172.61 g/mol
LogP0.60
Rot. Bonds1

About (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile

(3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile (PubChem CID 90446893) has the molecular formula C7H9ClN2O and a molecular weight of 172.61 g/mol. Its IUPAC name is (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile
PubChem CID90446893
Molecular FormulaC7H9ClN2O
Molecular Weight172.61 g/mol
Exact Mass172.04
IUPAC Name(3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CCN(C(=O)CCl)C1
InChIInChI=1S/C7H9ClN2O/c8-3-7(11)10-2-1-6(4-9)5-10/h6H,1-3,5H2/t6-/m1/s1
InChIKeyNXEQDIAXZXKMNH-ZCFIWIBFSA-N
XLogP0.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile (CID 90446893) is (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile is N#C[C@H]1CCN(C(=O)CCl)C1.
What is the InChIKey of (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile?
The InChIKey is NXEQDIAXZXKMNH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H9ClN2O/c8-3-7(11)10-2-1-6(4-9)5-10/h6H,1-3,5H2/t6-/m1/s1.
What are the key properties of (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile?
(3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile has a molecular weight of 172.61 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 90446893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).