3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium

C11H10ClN5 — CID 163335714

IUPAC3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium
SMILESC[NH2+]C.N#CC(C#N)=C/C(Cl)=[C-]/C(C#N)C#N
InChIInChI=1S/C9H2ClN4.C2H7N/c10-9(1-7(3-11)4-12)2-8(5-13)6-14;1-3-2/h1,8H;3H,1-2H3/q-1;/p+1
InChIKeyCJVGHUXHUKHELK-UHFFFAOYSA-O
MW247.69 g/mol
LogP0.36
Rot. Bonds2

About 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium

3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium (PubChem CID 163335714) has the molecular formula C11H10ClN5 and a molecular weight of 247.69 g/mol. Its IUPAC name is 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium.

Molecular Properties

Compound Name3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium
PubChem CID163335714
Molecular FormulaC11H10ClN5
Molecular Weight247.69 g/mol
Exact Mass247.06
IUPAC Name3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium
SMILESC[NH2+]C.N#CC(C#N)=C/C(Cl)=[C-]/C(C#N)C#N
InChIInChI=1S/C9H2ClN4.C2H7N/c10-9(1-7(3-11)4-12)2-8(5-13)6-14;1-3-2/h1,8H;3H,1-2H3/q-1;/p+1
InChIKeyCJVGHUXHUKHELK-UHFFFAOYSA-O
XLogP0.36
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile
CID 13497281
(3Z)-3-fluoropenta-1,3-diene-1,1,5,5-tetracarbonitrile
CID 15866330
2-(2,3,3-trimethylbutylidene)propanedinitrile
CID 15247712
N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
CID 134893777
2-(hydroxymethylidene)propanedinitrile
CID 11105312
(E)-2-propan-2-ylbut-2-enenitrile
CID 145155046
2-[(2E,3Z)-2-ethylidenehexa-3,5-dienylidene]propanedinitrile
CID 145486678
2-cyanopropanimidoyl cyanide
CID 91120933
2-(sulfanylmethylidene)propanedinitrile
CID 19801161
2-methylpropanenitrile;tetrachloromethane
CID 174700163
2-(3-hydroxybut-2-enylidene)propanedinitrile
CID 71439504
(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile
CID 147215892

Frequently Asked Questions

What is the IUPAC name of 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium?
The IUPAC name of 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium (CID 163335714) is 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium.
What is the SMILES notation for 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium?
The canonical SMILES for 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium is C[NH2+]C.N#CC(C#N)=C/C(Cl)=[C-]/C(C#N)C#N.
What is the InChIKey of 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium?
The InChIKey is CJVGHUXHUKHELK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H2ClN4.C2H7N/c10-9(1-7(3-11)4-12)2-8(5-13)6-14;1-3-2/h1,8H;3H,1-2H3/q-1;/p+1.
What are the key properties of 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium?
3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium has a molecular weight of 247.69 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium is sourced from PubChem (CID 163335714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).