2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile

C10N6 — CID 20588541

IUPAC2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile
SMILES[C-]#[N+]C([N+]#[C-])=C(C#N)C([N+]#[C-])=C(C#N)C#N
InChIInChI=1S/C10N6/c1-14-9(7(4-11)5-12)8(6-13)10(15-2)16-3
InChIKeyYHBWEBAAJQWZJO-UHFFFAOYSA-N
MW204.15 g/mol
LogP1.78
Rot. Bonds1

About 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile

2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 20588541) has the molecular formula C10N6 and a molecular weight of 204.15 g/mol. Its IUPAC name is 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID20588541
Molecular FormulaC10N6
Molecular Weight204.15 g/mol
Exact Mass204.02
IUPAC Name2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile
SMILES[C-]#[N+]C([N+]#[C-])=C(C#N)C([N+]#[C-])=C(C#N)C#N
InChIInChI=1S/C10N6/c1-14-9(7(4-11)5-12)8(6-13)10(15-2)16-3
InChIKeyYHBWEBAAJQWZJO-UHFFFAOYSA-N
XLogP1.78
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4,4,4-trifluoro-2-isocyano-3-methylbut-2-enenitrile
CID 23386823
disodium;ethene-1,1,2,2-tetracarbonitrile;hydride
CID 173357424
(Z)-2,3-bis(2,5-dimethylthiophen-3-yl)-3-isocyanoprop-2-enenitrile
CID 88534349
(Z)-2,3-dichloro-3-isocyanoprop-2-enenitrile
CID 134987690
(Z)-2,3-bis(prop-1-en-2-yl)but-2-enedinitrile
CID 145301363
1,1-diisocyano-2,2-dimethoxyethene
CID 59633746
2-ethanimidoyl-3-methylbut-2-enenitrile
CID 123280745
ethyl (Z)-2-[(E)-1,2-dicyano-2-isocyanoethenyl]-3-hydroxybut-2-enoate
CID 58680017
(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59650221
(3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
CID 164763675
(Z)-2-isocyano-3,5-dimethylhex-2-enenitrile
CID 135017072
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554

Frequently Asked Questions

What is the IUPAC name of 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile (CID 20588541) is 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile is [C-]#[N+]C([N+]#[C-])=C(C#N)C([N+]#[C-])=C(C#N)C#N.
What is the InChIKey of 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is YHBWEBAAJQWZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10N6/c1-14-9(7(4-11)5-12)8(6-13)10(15-2)16-3.
What are the key properties of 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile?
2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 204.15 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-triisocyanobuta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 20588541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).