4-methoxy-1,3-benzoxazole-5-carbonitrile

C9H6N2O2 — CID 138488900

IUPAC4-methoxy-1,3-benzoxazole-5-carbonitrile
SMILESCOc1c(C#N)ccc2ocnc12
InChIInChI=1S/C9H6N2O2/c1-12-9-6(4-10)2-3-7-8(9)11-5-13-7/h2-3,5H,1H3
InChIKeyMVUJQORNCBYLLZ-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.71
Rot. Bonds1

About 4-methoxy-1,3-benzoxazole-5-carbonitrile

4-methoxy-1,3-benzoxazole-5-carbonitrile (PubChem CID 138488900) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 4-methoxy-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name4-methoxy-1,3-benzoxazole-5-carbonitrile
PubChem CID138488900
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name4-methoxy-1,3-benzoxazole-5-carbonitrile
SMILESCOc1c(C#N)ccc2ocnc12
InChIInChI=1S/C9H6N2O2/c1-12-9-6(4-10)2-3-7-8(9)11-5-13-7/h2-3,5H,1H3
InChIKeyMVUJQORNCBYLLZ-UHFFFAOYSA-N
XLogP1.71
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3,4-diamino-2-methoxybenzonitrile
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2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile
CID 68714075
furo[3,2-d][1,3]oxazole-6-carbonitrile
CID 82418672
3-hydroxy-2-methoxy-4-methylbenzonitrile
CID 117276163
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
CID 118901962
3-fluoro-4-hydroxy-2-methoxybenzonitrile
CID 117276441
4-bromo-3-hydroxy-2-methoxybenzonitrile
CID 117328110
2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 4-methoxy-1,3-benzoxazole-5-carbonitrile (CID 138488900) is 4-methoxy-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 4-methoxy-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 4-methoxy-1,3-benzoxazole-5-carbonitrile is COc1c(C#N)ccc2ocnc12.
What is the InChIKey of 4-methoxy-1,3-benzoxazole-5-carbonitrile?
The InChIKey is MVUJQORNCBYLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c1-12-9-6(4-10)2-3-7-8(9)11-5-13-7/h2-3,5H,1H3.
What are the key properties of 4-methoxy-1,3-benzoxazole-5-carbonitrile?
4-methoxy-1,3-benzoxazole-5-carbonitrile has a molecular weight of 174.16 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 138488900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).