(2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile

C14H4Cl2N4O — CID 135794560

IUPAC(2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile
SMILES[C-]#[N+]C1=N/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(C#N)=C1[N+]#[C-]
InChIInChI=1S/C14H4Cl2N4O/c1-18-12-8(6-17)11(20-14(12)19-2)5-7-3-9(15)13(21)10(16)4-7/h3-5,21H/b11-5+
InChIKeyBSIZHKGGEPTHIE-VZUCSPMQSA-N
MW315.12 g/mol
LogP4.07
Rot. Bonds1

About (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile

(2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile (PubChem CID 135794560) has the molecular formula C14H4Cl2N4O and a molecular weight of 315.12 g/mol. Its IUPAC name is (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile.

Molecular Properties

Compound Name(2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile
PubChem CID135794560
Molecular FormulaC14H4Cl2N4O
Molecular Weight315.12 g/mol
Exact Mass313.98
IUPAC Name(2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile
SMILES[C-]#[N+]C1=N/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(C#N)=C1[N+]#[C-]
InChIInChI=1S/C14H4Cl2N4O/c1-18-12-8(6-17)11(20-14(12)19-2)5-7-3-9(15)13(21)10(16)4-7/h3-5,21H/b11-5+
InChIKeyBSIZHKGGEPTHIE-VZUCSPMQSA-N
XLogP4.07
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
CID 23399237
2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
CID 3963824
4-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-isocyano-2-phenylpyrazol-3-one
CID 136651103
3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2-dicarbonitrile
CID 177279500
2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile
CID 167443748
3-chloro-4,5-dihydroxybenzaldehyde
CID 2468182
3,5-bis(dicyanomethylidene)-6,7-diisocyano-s-indacene-1,2,4,8-tetracarbonitrile
CID 177279475
(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
(3E,5E)-3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 171780917
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
3,5-bis[(3,5-dichloro-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 175588365
2-[(3,5-dichloro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168541377

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile?
The IUPAC name of (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile (CID 135794560) is (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile.
What is the SMILES notation for (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile?
The canonical SMILES for (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile is [C-]#[N+]C1=N/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(C#N)=C1[N+]#[C-].
What is the InChIKey of (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile?
The InChIKey is BSIZHKGGEPTHIE-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H4Cl2N4O/c1-18-12-8(6-17)11(20-14(12)19-2)5-7-3-9(15)13(21)10(16)4-7/h3-5,21H/b11-5+.
What are the key properties of (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile?
(2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile has a molecular weight of 315.12 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile is sourced from PubChem (CID 135794560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).