4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile

C11H10ClN5 — CID 70960757

IUPAC4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CC[C@H](N=[N+]=[N-])C2)cc1Cl
InChIInChI=1S/C11H10ClN5/c12-11-5-10(2-1-8(11)6-13)17-4-3-9(7-17)15-16-14/h1-2,5,9H,3-4,7H2/t9-/m0/s1
InChIKeyMWQMYVADXVUFSK-VIFPVBQESA-N
MW247.69 g/mol
LogP3.10
Rot. Bonds2

About 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile

4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile (PubChem CID 70960757) has the molecular formula C11H10ClN5 and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile
PubChem CID70960757
Molecular FormulaC11H10ClN5
Molecular Weight247.69 g/mol
Exact Mass247.06
IUPAC Name4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CC[C@H](N=[N+]=[N-])C2)cc1Cl
InChIInChI=1S/C11H10ClN5/c12-11-5-10(2-1-8(11)6-13)17-4-3-9(7-17)15-16-14/h1-2,5,9H,3-4,7H2/t9-/m0/s1
InChIKeyMWQMYVADXVUFSK-VIFPVBQESA-N
XLogP3.10
TPSA75.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile (CID 70960757) is 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile is N#Cc1ccc(N2CC[C@H](N=[N+]=[N-])C2)cc1Cl.
What is the InChIKey of 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile?
The InChIKey is MWQMYVADXVUFSK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10ClN5/c12-11-5-10(2-1-8(11)6-13)17-4-3-9(7-17)15-16-14/h1-2,5,9H,3-4,7H2/t9-/m0/s1.
What are the key properties of 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile?
4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile has a molecular weight of 247.69 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-azidopyrrolidin-1-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 70960757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).