(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile

C9H5N3 — CID 144961491

IUPAC(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile
SMILESC=C/C(C#N)=C(/C#N)C(=C)C#N
InChIInChI=1S/C9H5N3/c1-3-8(5-11)9(6-12)7(2)4-10/h3H,1-2H2/b9-8+
InChIKeyZKKYEGWEWHUGMH-CMDGGOBGSA-N
MW155.16 g/mol
LogP1.60
Rot. Bonds2

About (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile

(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile (PubChem CID 144961491) has the molecular formula C9H5N3 and a molecular weight of 155.16 g/mol. Its IUPAC name is (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile
PubChem CID144961491
Molecular FormulaC9H5N3
Molecular Weight155.16 g/mol
Exact Mass155.05
IUPAC Name(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile
SMILESC=C/C(C#N)=C(/C#N)C(=C)C#N
InChIInChI=1S/C9H5N3/c1-3-8(5-11)9(6-12)7(2)4-10/h3H,1-2H2/b9-8+
InChIKeyZKKYEGWEWHUGMH-CMDGGOBGSA-N
XLogP1.60
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2,3-dicyanopenta-2,4-dienoic acid
CID 87450183
(2Z)-2-[fluoro-(methylideneamino)methylidene]but-3-enenitrile
CID 143883028
(2E,4Z)-2-ethenyl-3-methyl-4-prop-1-en-2-ylhexa-2,4-dienenitrile
CID 143819014
(2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 142139467
(2Z,4Z)-2-ethenyl-3-fluorohexa-2,4-dienenitrile
CID 143717901
3-formyl-2-methylidenebut-3-enenitrile
CID 174326987
(Z)-2,3-bis(prop-1-en-2-yl)but-2-enedinitrile
CID 145301363
2-cyanoprop-2-enoate;prop-2-enal
CID 19379505
(3Z)-4-amino-3-methoxy-2-methylidenehexa-3,5-dienenitrile
CID 166130684
buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 174444514
2-ethenyl-3-phenylbut-2-enenitrile
CID 91598563
(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile
CID 163485118

Frequently Asked Questions

What is the IUPAC name of (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile?
The IUPAC name of (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile (CID 144961491) is (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile.
What is the SMILES notation for (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile?
The canonical SMILES for (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile is C=C/C(C#N)=C(/C#N)C(=C)C#N.
What is the InChIKey of (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile?
The InChIKey is ZKKYEGWEWHUGMH-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H5N3/c1-3-8(5-11)9(6-12)7(2)4-10/h3H,1-2H2/b9-8+.
What are the key properties of (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile?
(3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile has a molecular weight of 155.16 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-hexa-1,3,5-triene-1,2,3-tricarbonitrile is sourced from PubChem (CID 144961491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).