2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile

C17H9N5O — CID 137092650

IUPAC2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(O)=C(c2cc(C)nc(C)c2)C1=C(C#N)C#N
InChIInChI=1S/C17H9N5O/c1-9-4-11(5-10(2)22-9)15-14(12(6-18)7-19)16(17(15)23)13(8-20)21-3/h4-5,23H,1-2H3/b16-13-
InChIKeyHKMYAOCKINEKPD-SSZFMOIBSA-N
MW299.29 g/mol
LogP3.02
Rot. Bonds1

About 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile

2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile (PubChem CID 137092650) has the molecular formula C17H9N5O and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile
PubChem CID137092650
Molecular FormulaC17H9N5O
Molecular Weight299.29 g/mol
Exact Mass299.08
IUPAC Name2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1\C(O)=C(c2cc(C)nc(C)c2)C1=C(C#N)C#N
InChIInChI=1S/C17H9N5O/c1-9-4-11(5-10(2)22-9)15-14(12(6-18)7-19)16(17(15)23)13(8-20)21-3/h4-5,23H,1-2H3/b16-13-
InChIKeyHKMYAOCKINEKPD-SSZFMOIBSA-N
XLogP3.02
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
CID 171050901
(3Z,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(2,6-difluoro-4-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
CID 171763983
(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile
CID 171763978
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
(3Z,5E)-3,5-bis[cyano(isocyano)methylidene]-4,8-difluoro-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 155618527
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
CID 161460886
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile
CID 171763967
(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-5,7,15,17-tetrafluoro-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile
CID 58012966
(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile
CID 164976247
(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile
CID 59523087
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile (CID 137092650) is 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1\C(O)=C(c2cc(C)nc(C)c2)C1=C(C#N)C#N.
What is the InChIKey of 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile?
The InChIKey is HKMYAOCKINEKPD-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H9N5O/c1-9-4-11(5-10(2)22-9)15-14(12(6-18)7-19)16(17(15)23)13(8-20)21-3/h4-5,23H,1-2H3/b16-13-.
What are the key properties of 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile?
2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile has a molecular weight of 299.29 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 137092650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).