(5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile

C7H8ClN — CID 130763573

IUPAC(5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile
SMILESN#C[C@@H]1CC2(CC2)[C@@H]1Cl
InChIInChI=1S/C7H8ClN/c8-6-5(4-9)3-7(6)1-2-7/h5-6H,1-3H2/t5-,6+/m0/s1
InChIKeyPBUNPLJQTFYHKS-NTSWFWBYSA-N
MW141.60 g/mol
LogP1.92
Rot. Bonds

About (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile

(5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile (PubChem CID 130763573) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name(5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile
PubChem CID130763573
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name(5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile
SMILESN#C[C@@H]1CC2(CC2)[C@@H]1Cl
InChIInChI=1S/C7H8ClN/c8-6-5(4-9)3-7(6)1-2-7/h5-6H,1-3H2/t5-,6+/m0/s1
InChIKeyPBUNPLJQTFYHKS-NTSWFWBYSA-N
XLogP1.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile?
The IUPAC name of (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile (CID 130763573) is (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile is N#C[C@@H]1CC2(CC2)[C@@H]1Cl.
What is the InChIKey of (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile?
The InChIKey is PBUNPLJQTFYHKS-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H8ClN/c8-6-5(4-9)3-7(6)1-2-7/h5-6H,1-3H2/t5-,6+/m0/s1.
What are the key properties of (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile?
(5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile has a molecular weight of 141.60 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-chlorospiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 130763573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).