(1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile

C10H12N2 — CID 59094050

IUPAC(1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile
SMILESN#CCC1(C#N)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C10H12N2/c11-4-3-10(7-12)5-8-1-2-9(8)6-10/h8-9H,1-3,5-6H2/t8-,9+,10?
InChIKeyQCRMJVBVGUROBA-ULKQDVFKSA-N
MW160.22 g/mol
LogP2.23
Rot. Bonds1

About (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile

(1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile (PubChem CID 59094050) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile.

Molecular Properties

Compound Name(1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile
PubChem CID59094050
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name(1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile
SMILESN#CCC1(C#N)C[C@H]2CC[C@H]2C1
InChIInChI=1S/C10H12N2/c11-4-3-10(7-12)5-8-1-2-9(8)6-10/h8-9H,1-3,5-6H2/t8-,9+,10?
InChIKeyQCRMJVBVGUROBA-ULKQDVFKSA-N
XLogP2.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile?
The IUPAC name of (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile (CID 59094050) is (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile.
What is the SMILES notation for (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile?
The canonical SMILES for (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile is N#CCC1(C#N)C[C@H]2CC[C@H]2C1.
What is the InChIKey of (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile?
The InChIKey is QCRMJVBVGUROBA-ULKQDVFKSA-N. The full InChI is InChI=1S/C10H12N2/c11-4-3-10(7-12)5-8-1-2-9(8)6-10/h8-9H,1-3,5-6H2/t8-,9+,10?.
What are the key properties of (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile?
(1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile has a molecular weight of 160.22 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(cyanomethyl)bicyclo[3.2.0]heptane-3-carbonitrile is sourced from PubChem (CID 59094050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).