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

C13H10N2O3S — CID 58032586

IUPAC4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile
SMILES[C-]#[N+]/C(=C\c1ccc(C#N)cc1S(C)(=O)=O)C(C)=O
InChIInChI=1S/C13H10N2O3S/c1-9(16)12(15-2)7-11-5-4-10(8-14)6-13(11)19(3,17)18/h4-7H,1,3H3/b12-7-
InChIKeyWTCRCPIVFQGCHD-GHXNOFRVSA-N
MW274.30 g/mol
LogP1.81
Rot. Bonds3

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

4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile (PubChem CID 58032586) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile
PubChem CID58032586
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile
SMILES[C-]#[N+]/C(=C\c1ccc(C#N)cc1S(C)(=O)=O)C(C)=O
InChIInChI=1S/C13H10N2O3S/c1-9(16)12(15-2)7-11-5-4-10(8-14)6-13(11)19(3,17)18/h4-7H,1,3H3/b12-7-
InChIKeyWTCRCPIVFQGCHD-GHXNOFRVSA-N
XLogP1.81
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile
CID 58032636
4-[(E)-2-(dimethylamino)ethenyl]-3-methylsulfonylbenzonitrile
CID 58133789
4-tert-butyl-3-methylsulfonylbenzonitrile
CID 126549297
N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide
CID 176791300
4-acetamido-N-(5-cyano-2-methylphenyl)sulfonylbutanamide
CID 99808339
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
5-cyano-2-formylbenzoic acid
CID 130827836
3-[(8-chloroquinoxalin-6-yl)amino]-4-methylsulfonylbenzonitrile
CID 122690760
3-(2-hydroxyethylsulfonyl)-4-methylbenzonitrile
CID 138630803
4-(2-methylsulfonylphenyl)benzonitrile
CID 22323113
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
4-formyl-3-(3-methylbut-2-enoxy)benzonitrile
CID 101239651

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile (CID 58032586) is 4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile is [C-]#[N+]/C(=C\c1ccc(C#N)cc1S(C)(=O)=O)C(C)=O.
What is the InChIKey of 4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile?
The InChIKey is WTCRCPIVFQGCHD-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-9(16)12(15-2)7-11-5-4-10(8-14)6-13(11)19(3,17)18/h4-7H,1,3H3/b12-7-.
What are the key properties of 4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile?
4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile has a molecular weight of 274.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-isocyano-3-oxobut-1-enyl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 58032586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).