(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile

C22H23N5O — CID 140607598

IUPAC(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C1=C(c2ccc(N(CCCC)CCCC)cc2)C(=O)N/C1=C(\C#N)[N+]#[C-]
InChIInChI=1S/C22H23N5O/c1-5-7-13-27(14-8-6-2)17-11-9-16(10-12-17)19-21(25-4)20(26-22(19)28)18(15-23)24-3/h9-12H,5-8,13-14H2,1-2H3,(H,26,28)/b20-18+
InChIKeyIOVMJVLDGSKKQV-CZIZESTLSA-N
MW373.46 g/mol
LogP4.51
Rot. Bonds8

About (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile

(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 140607598) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile
PubChem CID140607598
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C1=C(c2ccc(N(CCCC)CCCC)cc2)C(=O)N/C1=C(\C#N)[N+]#[C-]
InChIInChI=1S/C22H23N5O/c1-5-7-13-27(14-8-6-2)17-11-9-16(10-12-17)19-21(25-4)20(26-22(19)28)18(15-23)24-3/h9-12H,5-8,13-14H2,1-2H3,(H,26,28)/b20-18+
InChIKeyIOVMJVLDGSKKQV-CZIZESTLSA-N
XLogP4.51
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 102500049
2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54254080
2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 170850503
(2E)-2-[2-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
CID 20778341
2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile
CID 101291633
2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54031814
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 158938003
3a,6a-bis[4-(dibutylamino)phenyl]-1,3,4,6-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 25150848
N,N-dibutyl-4-fluoroaniline
CID 15399711
N,N-dibutyl-4-phosphanylaniline
CID 175417850
2-[2,7-bis[4-(4-hexyl-N-(4-hexylphenyl)anilino)phenyl]fluoren-9-ylidene]-2-isocyanoacetonitrile
CID 171056054
4-[4-(dibutylamino)phenyl]aniline
CID 174369648

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile (CID 140607598) is (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C1=C(c2ccc(N(CCCC)CCCC)cc2)C(=O)N/C1=C(\C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is IOVMJVLDGSKKQV-CZIZESTLSA-N. The full InChI is InChI=1S/C22H23N5O/c1-5-7-13-27(14-8-6-2)17-11-9-16(10-12-17)19-21(25-4)20(26-22(19)28)18(15-23)24-3/h9-12H,5-8,13-14H2,1-2H3,(H,26,28)/b20-18+.
What are the key properties of (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 373.46 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 140607598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).