2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile

C9H13N — CID 67558959

IUPAC2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile
SMILESN#CCC1C[C@H]2CC[C@H]2C1
InChIInChI=1S/C9H13N/c10-4-3-7-5-8-1-2-9(8)6-7/h7-9H,1-3,5-6H2/t7?,8-,9+
InChIKeyMLNKANRZDWZWDU-CBLAIPOGSA-N
MW135.21 g/mol
LogP2.34
Rot. Bonds1

About 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile

2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile (PubChem CID 67558959) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile
PubChem CID67558959
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile
SMILESN#CCC1C[C@H]2CC[C@H]2C1
InChIInChI=1S/C9H13N/c10-4-3-7-5-8-1-2-9(8)6-7/h7-9H,1-3,5-6H2/t7?,8-,9+
InChIKeyMLNKANRZDWZWDU-CBLAIPOGSA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile?
The IUPAC name of 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile (CID 67558959) is 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile.
What is the SMILES notation for 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile?
The canonical SMILES for 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile is N#CCC1C[C@H]2CC[C@H]2C1.
What is the InChIKey of 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile?
The InChIKey is MLNKANRZDWZWDU-CBLAIPOGSA-N. The full InChI is InChI=1S/C9H13N/c10-4-3-7-5-8-1-2-9(8)6-7/h7-9H,1-3,5-6H2/t7?,8-,9+.
What are the key properties of 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile?
2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile has a molecular weight of 135.21 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]acetonitrile is sourced from PubChem (CID 67558959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).