benzene-1,2-dicarbonitrile;prop-2-enenitrile

C11H7N3 — CID 175057961

IUPACbenzene-1,2-dicarbonitrile;prop-2-enenitrile
SMILESC=CC#N.N#Cc1ccccc1C#N
InChIInChI=1S/C8H4N2.C3H3N/c9-5-7-3-1-2-4-8(7)6-10;1-2-3-4/h1-4H;2H,1H2
InChIKeyAQDZDGJKEDRAAP-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.13
Rot. Bonds

About benzene-1,2-dicarbonitrile;prop-2-enenitrile

benzene-1,2-dicarbonitrile;prop-2-enenitrile (PubChem CID 175057961) has the molecular formula C11H7N3 and a molecular weight of 181.20 g/mol. Its IUPAC name is benzene-1,2-dicarbonitrile;prop-2-enenitrile.

Molecular Properties

Compound Namebenzene-1,2-dicarbonitrile;prop-2-enenitrile
PubChem CID175057961
Molecular FormulaC11H7N3
Molecular Weight181.20 g/mol
Exact Mass181.06
IUPAC Namebenzene-1,2-dicarbonitrile;prop-2-enenitrile
SMILESC=CC#N.N#Cc1ccccc1C#N
InChIInChI=1S/C8H4N2.C3H3N/c9-5-7-3-1-2-4-8(7)6-10;1-2-3-4/h1-4H;2H,1H2
InChIKeyAQDZDGJKEDRAAP-UHFFFAOYSA-N
XLogP2.13
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
benzene-1,2-dicarbonitrile;palladium(2+);dichloride
CID 175388598
prop-2-enenitrile;styrene
CID 69431186
2-ethynylbenzonitrile
CID 11116074
prop-2-enenitrile;dihydrate
CID 175150408
2-[(1S)-1-aminoprop-2-enyl]benzonitrile
CID 131090476
2-(1-hydroxyprop-2-enyl)benzonitrile
CID 86092057
2-[(E)-2-cyanoethenyl]benzonitrile
CID 12698510
2-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171221589
but-1-en-2-ylbenzene;prop-2-enenitrile
CID 160693211

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-dicarbonitrile;prop-2-enenitrile?
The IUPAC name of benzene-1,2-dicarbonitrile;prop-2-enenitrile (CID 175057961) is benzene-1,2-dicarbonitrile;prop-2-enenitrile.
What is the SMILES notation for benzene-1,2-dicarbonitrile;prop-2-enenitrile?
The canonical SMILES for benzene-1,2-dicarbonitrile;prop-2-enenitrile is C=CC#N.N#Cc1ccccc1C#N.
What is the InChIKey of benzene-1,2-dicarbonitrile;prop-2-enenitrile?
The InChIKey is AQDZDGJKEDRAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2.C3H3N/c9-5-7-3-1-2-4-8(7)6-10;1-2-3-4/h1-4H;2H,1H2.
What are the key properties of benzene-1,2-dicarbonitrile;prop-2-enenitrile?
benzene-1,2-dicarbonitrile;prop-2-enenitrile has a molecular weight of 181.20 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-dicarbonitrile;prop-2-enenitrile is sourced from PubChem (CID 175057961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).