2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile

C17H11N3O5 — CID 177195350

IUPAC2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
SMILESCC(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])cc3C#N)oc2c1
InChIInChI=1S/C17H11N3O5/c1-10(21)11-2-4-14-16(7-11)25-17(19-14)9-24-15-5-3-13(20(22)23)6-12(15)8-18/h2-7H,9H2,1H3
InChIKeyMDTUKOLGDIIOPF-UHFFFAOYSA-N
MW337.29 g/mol
LogP3.39
Rot. Bonds5

About 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile

2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile (PubChem CID 177195350) has the molecular formula C17H11N3O5 and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
PubChem CID177195350
Molecular FormulaC17H11N3O5
Molecular Weight337.29 g/mol
Exact Mass337.07
IUPAC Name2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
SMILESCC(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])cc3C#N)oc2c1
InChIInChI=1S/C17H11N3O5/c1-10(21)11-2-4-14-16(7-11)25-17(19-14)9-24-15-5-3-13(20(22)23)6-12(15)8-18/h2-7H,9H2,1H3
InChIKeyMDTUKOLGDIIOPF-UHFFFAOYSA-N
XLogP3.39
TPSA119.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195224
2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195162
1-(2-nitro-1,3-benzoxazol-6-yl)ethanone
CID 131328272
2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195153
5-nitro-2-(thiophen-2-ylmethoxy)benzonitrile
CID 113324298
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
CID 122143691
1-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 26054490
1-[3-[(2-fluoro-4-nitrophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 46484681
1-[2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774346
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
1-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 35796656

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile?
The IUPAC name of 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile (CID 177195350) is 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile is CC(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])cc3C#N)oc2c1.
What is the InChIKey of 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile?
The InChIKey is MDTUKOLGDIIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5/c1-10(21)11-2-4-14-16(7-11)25-17(19-14)9-24-15-5-3-13(20(22)23)6-12(15)8-18/h2-7H,9H2,1H3.
What are the key properties of 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile?
2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile has a molecular weight of 337.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile is sourced from PubChem (CID 177195350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).