4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile

C12H8N2O — CID 58032636

IUPAC4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile
SMILES[C-]#[N+]/C(=C\c1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C12H8N2O/c1-9(15)12(14-2)7-10-3-5-11(8-13)6-4-10/h3-7H,1H3/b12-7-
InChIKeyWOOJTOYJMLFCSU-GHXNOFRVSA-N
MW196.21 g/mol
LogP2.41
Rot. Bonds2

About 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile

4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile (PubChem CID 58032636) has the molecular formula C12H8N2O and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile
PubChem CID58032636
Molecular FormulaC12H8N2O
Molecular Weight196.21 g/mol
Exact Mass196.06
IUPAC Name4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile
SMILES[C-]#[N+]/C(=C\c1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C12H8N2O/c1-9(15)12(14-2)7-10-3-5-11(8-13)6-4-10/h3-7H,1H3/b12-7-
InChIKeyWOOJTOYJMLFCSU-GHXNOFRVSA-N
XLogP2.41
TPSA45.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile
CID 58032586
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
4-[(E)-2-bromo-2-fluoroethenyl]benzonitrile
CID 11790880
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 7265065
(Z)-2-cyano-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 70588049
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
4-[(Z)-2-fluoro-2-phenylethenyl]benzonitrile
CID 141385904
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
6-[4-[5-(4-cyanophenyl)thiophen-2-yl]phenoxy]hexyl (Z)-3-[4-[5-(dimethylamino)-1-benzothiophen-2-yl]phenyl]-2-isocyanoprop-2-enoate
CID 59993775
N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5369515

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile (CID 58032636) is 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile is [C-]#[N+]/C(=C\c1ccc(C#N)cc1)C(C)=O.
What is the InChIKey of 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile?
The InChIKey is WOOJTOYJMLFCSU-GHXNOFRVSA-N. The full InChI is InChI=1S/C12H8N2O/c1-9(15)12(14-2)7-10-3-5-11(8-13)6-4-10/h3-7H,1H3/b12-7-.
What are the key properties of 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile?
4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile has a molecular weight of 196.21 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile is sourced from PubChem (CID 58032636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).