2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile

C13N6O — CID 72572181

IUPAC2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(=O)C(=C(C#N)[N+]#[C-])C1=C(C#N)[N+]#[C-]
InChIInChI=1S/C13N6O/c1-17-7(4-14)10-11(8(5-15)18-2)13(20)12(10)9(6-16)19-3
InChIKeyITBNORLHHPQWJO-UHFFFAOYSA-N
MW256.18 g/mol
LogP1.66
Rot. Bonds

About 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile

2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile (PubChem CID 72572181) has the molecular formula C13N6O and a molecular weight of 256.18 g/mol. Its IUPAC name is 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
PubChem CID72572181
Molecular FormulaC13N6O
Molecular Weight256.18 g/mol
Exact Mass256.01
IUPAC Name2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C(=O)C(=C(C#N)[N+]#[C-])C1=C(C#N)[N+]#[C-]
InChIInChI=1S/C13N6O/c1-17-7(4-14)10-11(8(5-15)18-2)13(20)12(10)9(6-16)19-3
InChIKeyITBNORLHHPQWJO-UHFFFAOYSA-N
XLogP1.66
TPSA101.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
(2Z)-2-(3,6-dimethyl-10-oxophenanthren-9-ylidene)-2-isocyanoacetonitrile
CID 58490119
(2Z)-2-(5,6-difluoro-3-oxo-2-propan-2-ylideneinden-1-ylidene)-2-isocyanoacetonitrile
CID 140830387
(2E)-2-[(5Z)-5-ethylidene-3-fluoro-1-methyl-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
CID 166497987
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
(2E)-2-[(5Z)-5-ethylidene-3-methyl-6-oxo-2-(trifluoromethyl)cyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
CID 166498001
(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile
CID 59942900
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
2-(4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene)-2-isocyanoacetonitrile
CID 58922089
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467
(2E)-2-[(2Z)-2-[[15-[(Z)-[(1Z)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,18,18-tetrafluoro-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164758867

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile (CID 72572181) is 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C(=O)C(=C(C#N)[N+]#[C-])C1=C(C#N)[N+]#[C-].
What is the InChIKey of 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile?
The InChIKey is ITBNORLHHPQWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13N6O/c1-17-7(4-14)10-11(8(5-15)18-2)13(20)12(10)9(6-16)19-3.
What are the key properties of 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile?
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile has a molecular weight of 256.18 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 72572181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).