4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline

C18H14N4O — CID 123407149

IUPAC4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline
SMILES[C-]#[N+]C([N+]#[C-])=C1OC(C)(C)C(/C=C/c2ccc(N)cc2)=C1[N+]#[C-]
InChIInChI=1S/C18H14N4O/c1-18(2)14(11-8-12-6-9-13(19)10-7-12)15(20-3)16(23-18)17(21-4)22-5/h6-11H,19H2,1-2H3/b11-8+
InChIKeyQTWVYFXNRIPAMV-DHZHZOJOSA-N
MW302.34 g/mol
LogP4.27
Rot. Bonds2

About 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline

4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline (PubChem CID 123407149) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline
PubChem CID123407149
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline
SMILES[C-]#[N+]C([N+]#[C-])=C1OC(C)(C)C(/C=C/c2ccc(N)cc2)=C1[N+]#[C-]
InChIInChI=1S/C18H14N4O/c1-18(2)14(11-8-12-6-9-13(19)10-7-12)15(20-3)16(23-18)17(21-4)22-5/h6-11H,19H2,1-2H3/b11-8+
InChIKeyQTWVYFXNRIPAMV-DHZHZOJOSA-N
XLogP4.27
TPSA48.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline?
The IUPAC name of 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline (CID 123407149) is 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline is [C-]#[N+]C([N+]#[C-])=C1OC(C)(C)C(/C=C/c2ccc(N)cc2)=C1[N+]#[C-].
What is the InChIKey of 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline?
The InChIKey is QTWVYFXNRIPAMV-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H14N4O/c1-18(2)14(11-8-12-6-9-13(19)10-7-12)15(20-3)16(23-18)17(21-4)22-5/h6-11H,19H2,1-2H3/b11-8+.
What are the key properties of 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline?
4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline has a molecular weight of 302.34 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5-(diisocyanomethylidene)-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]aniline is sourced from PubChem (CID 123407149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).