4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile

C17H13N3O3 — CID 172991347

IUPAC4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile
SMILESCN(C)C=Cc1c(C#N)c(=O)oc2onc(-c3ccccc3)c12
InChIInChI=1S/C17H13N3O3/c1-20(2)9-8-12-13(10-18)16(21)22-17-14(12)15(19-23-17)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyGTDVMRZGEUGGCW-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.85
Rot. Bonds3

About 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile

4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile (PubChem CID 172991347) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile
PubChem CID172991347
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile
SMILESCN(C)C=Cc1c(C#N)c(=O)oc2onc(-c3ccccc3)c12
InChIInChI=1S/C17H13N3O3/c1-20(2)9-8-12-13(10-18)16(21)22-17-14(12)15(19-23-17)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyGTDVMRZGEUGGCW-UHFFFAOYSA-N
XLogP2.85
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-5-[(E)-2-phenylethenyl]-1,2-oxazole-4-carbonitrile
CID 134909030
4-[2-(dimethylamino)ethenyl]-5-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 88707351
2-anilino-4-[(E)-2-(dimethylamino)ethenyl]quinoline-3-carbonitrile
CID 134588136
2-[2-(dimethylamino)ethenyl]benzonitrile
CID 54125819
N-[(4-cyanophenyl)methyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 39858071
(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enal
CID 22058240
5-[2-(4-methylphenyl)sulfonyltriazol-4-yl]-3-phenyl-1,2-oxazole-4-carbonitrile
CID 132567660
2-[2-(dimethylamino)ethenyl]-4-(2-fluorophenyl)-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 1485506
(E)-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)prop-2-enoic acid
CID 170872194
3-oxo-1-phenylbenzo[f]chromene-2-carbonitrile
CID 102100955
3-(dimethylamino)-1-(3-phenyl-1,2-oxazol-5-yl)prop-2-en-1-one
CID 2745542
(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane
CID 142264635

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile?
The IUPAC name of 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile (CID 172991347) is 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile.
What is the SMILES notation for 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile?
The canonical SMILES for 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile is CN(C)C=Cc1c(C#N)c(=O)oc2onc(-c3ccccc3)c12.
What is the InChIKey of 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile?
The InChIKey is GTDVMRZGEUGGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-20(2)9-8-12-13(10-18)16(21)22-17-14(12)15(19-23-17)11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile?
4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile has a molecular weight of 307.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethenyl]-6-oxo-3-phenylpyrano[3,2-d][1,2]oxazole-5-carbonitrile is sourced from PubChem (CID 172991347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).