2-prop-2-enylbenzene-1,3,5-tricarbonitrile

C12H7N3 — CID 91802152

IUPAC2-prop-2-enylbenzene-1,3,5-tricarbonitrile
SMILESC=CCc1c(C#N)cc(C#N)cc1C#N
InChIInChI=1S/C12H7N3/c1-2-3-12-10(7-14)4-9(6-13)5-11(12)8-15/h2,4-5H,1,3H2
InChIKeyQOTVGVFCSPLTFV-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.03
Rot. Bonds2

About 2-prop-2-enylbenzene-1,3,5-tricarbonitrile

2-prop-2-enylbenzene-1,3,5-tricarbonitrile (PubChem CID 91802152) has the molecular formula C12H7N3 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-prop-2-enylbenzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-prop-2-enylbenzene-1,3,5-tricarbonitrile
PubChem CID91802152
Molecular FormulaC12H7N3
Molecular Weight193.21 g/mol
Exact Mass193.06
IUPAC Name2-prop-2-enylbenzene-1,3,5-tricarbonitrile
SMILESC=CCc1c(C#N)cc(C#N)cc1C#N
InChIInChI=1S/C12H7N3/c1-2-3-12-10(7-14)4-9(6-13)5-11(12)8-15/h2,4-5H,1,3H2
InChIKeyQOTVGVFCSPLTFV-UHFFFAOYSA-N
XLogP2.03
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-tris(prop-2-enyl)benzene-1,3-dicarbonitrile
CID 175548476
4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile
CID 90016422
ethene;3-methyl-5-prop-2-enylbenzonitrile
CID 142401285
2-bromobenzene-1,3,5-tricarbonitrile
CID 12575939
2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 14795337
2-fluoro-5-prop-2-enylbenzonitrile
CID 24721770
4-prop-2-enylfuran-3-carbonitrile
CID 175739682
sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 22351751
2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile
CID 22351674
N-methylmethanamine;4-prop-2-enylbenzonitrile
CID 142157746
10-prop-2-enylanthracene-9-carbonitrile
CID 13497522
3-methoxy-5-prop-2-enoxybenzonitrile
CID 103566833

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylbenzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-prop-2-enylbenzene-1,3,5-tricarbonitrile (CID 91802152) is 2-prop-2-enylbenzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-prop-2-enylbenzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-prop-2-enylbenzene-1,3,5-tricarbonitrile is C=CCc1c(C#N)cc(C#N)cc1C#N.
What is the InChIKey of 2-prop-2-enylbenzene-1,3,5-tricarbonitrile?
The InChIKey is QOTVGVFCSPLTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3/c1-2-3-12-10(7-14)4-9(6-13)5-11(12)8-15/h2,4-5H,1,3H2.
What are the key properties of 2-prop-2-enylbenzene-1,3,5-tricarbonitrile?
2-prop-2-enylbenzene-1,3,5-tricarbonitrile has a molecular weight of 193.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylbenzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 91802152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).