2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile

C12HCl3N4 — CID 76766325

IUPAC2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=c1cc(Cl)c(=C(C#N)[N+]#[C-])c(Cl)c1Cl
InChIInChI=1S/C12HCl3N4/c1-18-8(4-16)6-3-7(13)10(9(5-17)19-2)12(15)11(6)14/h3H
InChIKeyOBJSXECYEILLOD-UHFFFAOYSA-N
MW307.53 g/mol
LogP2.75
Rot. Bonds

About 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile

2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile (PubChem CID 76766325) has the molecular formula C12HCl3N4 and a molecular weight of 307.53 g/mol. Its IUPAC name is 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
PubChem CID76766325
Molecular FormulaC12HCl3N4
Molecular Weight307.53 g/mol
Exact Mass305.93
IUPAC Name2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=c1cc(Cl)c(=C(C#N)[N+]#[C-])c(Cl)c1Cl
InChIInChI=1S/C12HCl3N4/c1-18-8(4-16)6-3-7(13)10(9(5-17)19-2)12(15)11(6)14/h3H
InChIKeyOBJSXECYEILLOD-UHFFFAOYSA-N
XLogP2.75
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
2-[8-[cyano(isocyano)methylidene]-2,6-dihydro-s-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 59760724
2-[5-[cyano(isocyano)methylidene]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
CID 22964366
(2Z)-2-[(4E)-2-bromo-4-[cyano(isocyano)methylidene]-5-methylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 59650221
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-difluoro-3,6-bis(3,4,5-trifluorophenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123864529
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
(2E)-2-[(6E)-6-[cyano(isocyano)methylidene]-3-tricyclo[6.2.2.02,7]dodeca-2(7),4-dienylidene]-2-isocyanoacetonitrile
CID 88853101
(2E)-2-[(4E)-4-[(4Z)-4-[cyano(isocyano)methylidene]-3-methyl-5-phenylcyclohexa-2,5-dien-1-ylidene]-2-methyl-6-phenylcyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 168853168
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile?
The IUPAC name of 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile (CID 76766325) is 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile.
What is the SMILES notation for 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile?
The canonical SMILES for 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile is [C-]#[N+]C(C#N)=c1cc(Cl)c(=C(C#N)[N+]#[C-])c(Cl)c1Cl.
What is the InChIKey of 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile?
The InChIKey is OBJSXECYEILLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HCl3N4/c1-18-8(4-16)6-3-7(13)10(9(5-17)19-2)12(15)11(6)14/h3H.
What are the key properties of 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile?
2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile has a molecular weight of 307.53 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-[2,3,5-trichloro-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile is sourced from PubChem (CID 76766325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).