2-(3-aminohexa-2,5-dienylidene)propanedinitrile

C9H9N3 — CID 173359820

IUPAC2-(3-aminohexa-2,5-dienylidene)propanedinitrile
SMILESC=CCC(N)=CC=C(C#N)C#N
InChIInChI=1S/C9H9N3/c1-2-3-9(12)5-4-8(6-10)7-11/h2,4-5H,1,3,12H2
InChIKeySRNIWSGXQZTVAH-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.38
Rot. Bonds3

About 2-(3-aminohexa-2,5-dienylidene)propanedinitrile

2-(3-aminohexa-2,5-dienylidene)propanedinitrile (PubChem CID 173359820) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-(3-aminohexa-2,5-dienylidene)propanedinitrile.

Molecular Properties

Compound Name2-(3-aminohexa-2,5-dienylidene)propanedinitrile
PubChem CID173359820
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name2-(3-aminohexa-2,5-dienylidene)propanedinitrile
SMILESC=CCC(N)=CC=C(C#N)C#N
InChIInChI=1S/C9H9N3/c1-2-3-9(12)5-4-8(6-10)7-11/h2,4-5H,1,3,12H2
InChIKeySRNIWSGXQZTVAH-UHFFFAOYSA-N
XLogP1.38
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid
CID 54089917
2-(3-hydroxybut-2-enylidene)propanedinitrile
CID 71439504
2-(3,3-dipropoxyprop-2-enylidene)propanedinitrile
CID 13046612
(4E,6Z)-9,9-difluoro-8-methylideneundeca-1,4,6-trien-4-amine
CID 162606381
prop-2-enyl 2-cyanohexa-2,4-dienoate
CID 86166593
2-[(2E)-2-hydroxyiminoethylidene]propanedinitrile
CID 12631472
N'-hydroxybut-3-enimidamide
CID 4695497
sodium;but-3-enamide;hydride
CID 175440454
2-(1-aminoprop-2-enylidene)propanedinitrile
CID 18620400
4-prop-2-enylhepta-1,3,6-trien-3-amine
CID 174731019
2-[(2Z)-3,7-dimethylocta-2,6-dienylidene]propanedinitrile
CID 21159982
prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
CID 87972102

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminohexa-2,5-dienylidene)propanedinitrile?
The IUPAC name of 2-(3-aminohexa-2,5-dienylidene)propanedinitrile (CID 173359820) is 2-(3-aminohexa-2,5-dienylidene)propanedinitrile.
What is the SMILES notation for 2-(3-aminohexa-2,5-dienylidene)propanedinitrile?
The canonical SMILES for 2-(3-aminohexa-2,5-dienylidene)propanedinitrile is C=CCC(N)=CC=C(C#N)C#N.
What is the InChIKey of 2-(3-aminohexa-2,5-dienylidene)propanedinitrile?
The InChIKey is SRNIWSGXQZTVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-3-9(12)5-4-8(6-10)7-11/h2,4-5H,1,3,12H2.
What are the key properties of 2-(3-aminohexa-2,5-dienylidene)propanedinitrile?
2-(3-aminohexa-2,5-dienylidene)propanedinitrile has a molecular weight of 159.19 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminohexa-2,5-dienylidene)propanedinitrile is sourced from PubChem (CID 173359820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).