2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile

C13H13N3O3 — CID 11242379

IUPAC2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile
SMILESCC1(C)COC(Cc2c(C#N)cccc2[N+](=O)[O-])=N1
InChIInChI=1S/C13H13N3O3/c1-13(2)8-19-12(15-13)6-10-9(7-14)4-3-5-11(10)16(17)18/h3-5H,6,8H2,1-2H3
InChIKeyWFQDNBUVABQBDM-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.22
Rot. Bonds3

About 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile

2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile (PubChem CID 11242379) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile
PubChem CID11242379
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile
SMILESCC1(C)COC(Cc2c(C#N)cccc2[N+](=O)[O-])=N1
InChIInChI=1S/C13H13N3O3/c1-13(2)8-19-12(15-13)6-10-9(7-14)4-3-5-11(10)16(17)18/h3-5H,6,8H2,1-2H3
InChIKeyWFQDNBUVABQBDM-UHFFFAOYSA-N
XLogP2.22
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 11380174
2-fluoro-3-nitrobenzonitrile
CID 23291017
3-nitro-2-sulfanylbenzonitrile
CID 91874106
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
2-[[5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 101336400
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-nitrophenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 5255425
2-(6-cyano-2-ethyl-3-nitrophenyl)acetic acid
CID 134615279
2-ethyl-3-nitrophenol
CID 59302303
2-nitro-6-[(E)-prop-1-enyl]benzonitrile
CID 67399195
acetonitrile;1,2-dinitrobenzene
CID 174895848
2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
CID 112727031
trimethyl-[2-[2-nitro-6-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 11565908

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile?
The IUPAC name of 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile (CID 11242379) is 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile.
What is the SMILES notation for 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile?
The canonical SMILES for 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile is CC1(C)COC(Cc2c(C#N)cccc2[N+](=O)[O-])=N1.
What is the InChIKey of 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile?
The InChIKey is WFQDNBUVABQBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-13(2)8-19-12(15-13)6-10-9(7-14)4-3-5-11(10)16(17)18/h3-5H,6,8H2,1-2H3.
What are the key properties of 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile?
2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile has a molecular weight of 259.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile is sourced from PubChem (CID 11242379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).