(Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile

C11H8N2O2 — CID 142272085

IUPAC(Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile
SMILESN#C/C=C\C1=CCC=c2[nH]c(=O)oc2=C1
InChIInChI=1S/C11H8N2O2/c12-6-2-4-8-3-1-5-9-10(7-8)15-11(14)13-9/h2-5,7H,1H2,(H,13,14)/b4-2-
InChIKeyGNQWEBKORGQXDB-RQOWECAXSA-N
MW200.20 g/mol
LogP-0.06
Rot. Bonds1

About (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile

(Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile (PubChem CID 142272085) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile
PubChem CID142272085
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name(Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile
SMILESN#C/C=C\C1=CCC=c2[nH]c(=O)oc2=C1
InChIInChI=1S/C11H8N2O2/c12-6-2-4-8-3-1-5-9-10(7-8)15-11(14)13-9/h2-5,7H,1H2,(H,13,14)/b4-2-
InChIKeyGNQWEBKORGQXDB-RQOWECAXSA-N
XLogP-0.06
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E,5E)-5-[(E)-4,4-dimethylpent-2-enylidene]-4-ethylidene-1,3-oxazolidin-2-one
CID 71012702
(4E,5E)-5-ethylidene-4-[(Z)-2-methylbut-2-enylidene]-1,3-oxazolidin-2-one
CID 135202415
7-Ethynyl-3,5-dihydrocyclohepta[d][1,3]oxazol-2-one
CID 141988285
3,7-Dihydrocyclohepta[d][1,3]oxazol-2-one;ethane;molecular hydrogen
CID 142448158
7-Methyl-3,7-dihydrocyclohepta[d][1,3]oxazol-2-one;propane
CID 142969705
5,5-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
CID 143003456
7,7-dimethyl-3H-cyclohepta[d][1,3]oxazol-2-one
CID 143776291
ethane;(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-1,3-oxazolidin-2-one
CID 144499244
(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-1,3-oxazolidin-2-one
CID 144499245
ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-1,3-oxazolidin-2-one
CID 145480584
7-ethyl-7-methyl-3H-cyclohepta[d][1,3]oxazol-2-one
CID 153397780
ethane;(4E)-5-methylidene-4-[(Z)-2-methylpent-2-enylidene]-1,3-oxazolidin-2-one
CID 169177659

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile (CID 142272085) is (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile is N#C/C=C\C1=CCC=c2[nH]c(=O)oc2=C1.
What is the InChIKey of (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile?
The InChIKey is GNQWEBKORGQXDB-RQOWECAXSA-N. The full InChI is InChI=1S/C11H8N2O2/c12-6-2-4-8-3-1-5-9-10(7-8)15-11(14)13-9/h2-5,7H,1H2,(H,13,14)/b4-2-.
What are the key properties of (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile?
(Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile has a molecular weight of 200.20 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-oxo-3,5-dihydrocyclohepta[d][1,3]oxazol-7-yl)prop-2-enenitrile is sourced from PubChem (CID 142272085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).