(2S)-3-azido-2-(4-chlorophenyl)propanenitrile

C9H7ClN4 — CID 134956148

IUPAC(2S)-3-azido-2-(4-chlorophenyl)propanenitrile
SMILESN#C[C@H](CN=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4/c10-9-3-1-7(2-4-9)8(5-11)6-13-14-12/h1-4,8H,6H2/t8-/m1/s1
InChIKeyKYVBIRYGVVCCHN-MRVPVSSYSA-N
MW206.64 g/mol
LogP3.26
Rot. Bonds3

About (2S)-3-azido-2-(4-chlorophenyl)propanenitrile

(2S)-3-azido-2-(4-chlorophenyl)propanenitrile (PubChem CID 134956148) has the molecular formula C9H7ClN4 and a molecular weight of 206.64 g/mol. Its IUPAC name is (2S)-3-azido-2-(4-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-azido-2-(4-chlorophenyl)propanenitrile
PubChem CID134956148
Molecular FormulaC9H7ClN4
Molecular Weight206.64 g/mol
Exact Mass206.04
IUPAC Name(2S)-3-azido-2-(4-chlorophenyl)propanenitrile
SMILESN#C[C@H](CN=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4/c10-9-3-1-7(2-4-9)8(5-11)6-13-14-12/h1-4,8H,6H2/t8-/m1/s1
InChIKeyKYVBIRYGVVCCHN-MRVPVSSYSA-N
XLogP3.26
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.64
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-3-azido-2-(4-chlorophenyl)propanenitrile?
The IUPAC name of (2S)-3-azido-2-(4-chlorophenyl)propanenitrile (CID 134956148) is (2S)-3-azido-2-(4-chlorophenyl)propanenitrile.
What is the SMILES notation for (2S)-3-azido-2-(4-chlorophenyl)propanenitrile?
The canonical SMILES for (2S)-3-azido-2-(4-chlorophenyl)propanenitrile is N#C[C@H](CN=[N+]=[N-])c1ccc(Cl)cc1.
What is the InChIKey of (2S)-3-azido-2-(4-chlorophenyl)propanenitrile?
The InChIKey is KYVBIRYGVVCCHN-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H7ClN4/c10-9-3-1-7(2-4-9)8(5-11)6-13-14-12/h1-4,8H,6H2/t8-/m1/s1.
What are the key properties of (2S)-3-azido-2-(4-chlorophenyl)propanenitrile?
(2S)-3-azido-2-(4-chlorophenyl)propanenitrile has a molecular weight of 206.64 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-azido-2-(4-chlorophenyl)propanenitrile is sourced from PubChem (CID 134956148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).