(1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile

C7H7N — CID 101164412

IUPAC(1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile
SMILESN#C[C@H]1[C@H]2C=CC[C@@H]12
InChIInChI=1S/C7H7N/c8-4-7-5-2-1-3-6(5)7/h1-2,5-7H,3H2/t5-,6+,7-/m0/s1
InChIKeyQILYTHXCYSIUJO-XVMARJQXSA-N
MW105.14 g/mol
LogP1.33
Rot. Bonds

About (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile

(1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile (PubChem CID 101164412) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile.

Molecular Properties

Compound Name(1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile
PubChem CID101164412
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name(1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile
SMILESN#C[C@H]1[C@H]2C=CC[C@@H]12
InChIInChI=1S/C7H7N/c8-4-7-5-2-1-3-6(5)7/h1-2,5-7H,3H2/t5-,6+,7-/m0/s1
InChIKeyQILYTHXCYSIUJO-XVMARJQXSA-N
XLogP1.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile?
The IUPAC name of (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile (CID 101164412) is (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile.
What is the SMILES notation for (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile?
The canonical SMILES for (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile is N#C[C@H]1[C@H]2C=CC[C@@H]12.
What is the InChIKey of (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile?
The InChIKey is QILYTHXCYSIUJO-XVMARJQXSA-N. The full InChI is InChI=1S/C7H7N/c8-4-7-5-2-1-3-6(5)7/h1-2,5-7H,3H2/t5-,6+,7-/m0/s1.
What are the key properties of (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile?
(1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile has a molecular weight of 105.14 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-bicyclo[3.1.0]hex-2-ene-6-carbonitrile is sourced from PubChem (CID 101164412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).