acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene

C8H7N — CID 22320800

IUPACacetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC#N.c1cc2cc-2c1
InChIInChI=1S/C6H4.C2H3N/c1-2-5-4-6(5)3-1;1-2-3/h1-4H;1H3
InChIKeyNSDPURKNLQPCGR-UHFFFAOYSA-N
MW117.15 g/mol
LogP2.20
Rot. Bonds

About acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene

acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 22320800) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Nameacetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID22320800
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Nameacetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC#N.c1cc2cc-2c1
InChIInChI=1S/C6H4.C2H3N/c1-2-5-4-6(5)3-1;1-2-3/h1-4H;1H3
InChIKeyNSDPURKNLQPCGR-UHFFFAOYSA-N
XLogP2.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 22320800) is acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene is CC#N.c1cc2cc-2c1.
What is the InChIKey of acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is NSDPURKNLQPCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C2H3N/c1-2-5-4-6(5)3-1;1-2-3/h1-4H;1H3.
What are the key properties of acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene?
acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 117.15 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 22320800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).