ethane;3-isocyanobenzonitrile

C10H10N2 — CID 91199216

IUPACethane;3-isocyanobenzonitrile
SMILESCC.[C-]#[N+]c1cccc(C#N)c1
InChIInChI=1S/C8H4N2.C2H6/c1-10-8-4-2-3-7(5-8)6-9;1-2/h2-5H;1-2H3
InChIKeyPSIIURGSZOEPSG-UHFFFAOYSA-N
MW158.20 g/mol
LogP3.14
Rot. Bonds

About ethane;3-isocyanobenzonitrile

ethane;3-isocyanobenzonitrile (PubChem CID 91199216) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethane;3-isocyanobenzonitrile.

Molecular Properties

Compound Nameethane;3-isocyanobenzonitrile
PubChem CID91199216
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Nameethane;3-isocyanobenzonitrile
SMILESCC.[C-]#[N+]c1cccc(C#N)c1
InChIInChI=1S/C8H4N2.C2H6/c1-10-8-4-2-3-7(5-8)6-9;1-2/h2-5H;1-2H3
InChIKeyPSIIURGSZOEPSG-UHFFFAOYSA-N
XLogP3.14
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea
CID 58283045
3-[4-[1-(3-isocyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile;methane
CID 158655749
3-[9-[3-[9-(3-isocyanophenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 140808030
3-[6-[2-[5-(3-isocyanophenyl)-2-pyridinyl]propan-2-yl]-3-pyridinyl]benzonitrile
CID 59702645
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898
3-[2,5-diacetyl-1-(3-isocyanophenyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]benzonitrile
CID 167351152
3-[2-[2-[4-(3-isocyanophenyl)pyrimidin-2-yl]propan-2-yl]pyrimidin-4-yl]benzonitrile
CID 59342319
3-isocyano-5-methylbenzonitrile
CID 58369567
4-[4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]phenyl]benzene-1,2-dicarbonitrile
CID 169061456
4-[N-[4-(3-cyanophenyl)phenyl]-4-(3-isocyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061564
3-[4-(3-cyanophenyl)-6-(3-isocyanophenyl)-1,3,5-triazin-2-yl]benzonitrile;4-[4-(4-cyanophenyl)-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]benzonitrile;3-[4-(3-isocyanophenyl)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile;4-[4-(4-isocyanophenyl)-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 159052021
ethane;3-fluorobenzonitrile
CID 143604554

Frequently Asked Questions

What is the IUPAC name of ethane;3-isocyanobenzonitrile?
The IUPAC name of ethane;3-isocyanobenzonitrile (CID 91199216) is ethane;3-isocyanobenzonitrile.
What is the SMILES notation for ethane;3-isocyanobenzonitrile?
The canonical SMILES for ethane;3-isocyanobenzonitrile is CC.[C-]#[N+]c1cccc(C#N)c1.
What is the InChIKey of ethane;3-isocyanobenzonitrile?
The InChIKey is PSIIURGSZOEPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2.C2H6/c1-10-8-4-2-3-7(5-8)6-9;1-2/h2-5H;1-2H3.
What are the key properties of ethane;3-isocyanobenzonitrile?
ethane;3-isocyanobenzonitrile has a molecular weight of 158.20 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-isocyanobenzonitrile is sourced from PubChem (CID 91199216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).