4-methyl-1,2-benzoxazole-6-carbonitrile

C9H6N2O — CID 130063899

IUPAC4-methyl-1,2-benzoxazole-6-carbonitrile
SMILESCc1cc(C#N)cc2oncc12
InChIInChI=1S/C9H6N2O/c1-6-2-7(4-10)3-9-8(6)5-11-12-9/h2-3,5H,1H3
InChIKeyNRVSZFCHTHZFIW-UHFFFAOYSA-N
MW158.16 g/mol
LogP2.01
Rot. Bonds

About 4-methyl-1,2-benzoxazole-6-carbonitrile

4-methyl-1,2-benzoxazole-6-carbonitrile (PubChem CID 130063899) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 4-methyl-1,2-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name4-methyl-1,2-benzoxazole-6-carbonitrile
PubChem CID130063899
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name4-methyl-1,2-benzoxazole-6-carbonitrile
SMILESCc1cc(C#N)cc2oncc12
InChIInChI=1S/C9H6N2O/c1-6-2-7(4-10)3-9-8(6)5-11-12-9/h2-3,5H,1H3
InChIKeyNRVSZFCHTHZFIW-UHFFFAOYSA-N
XLogP2.01
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-iodo-4-methoxy-5-methylbenzonitrile
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3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile
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3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
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3,5-dimethyl-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
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3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
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3,4-dihydroxy-5-methylbenzonitrile
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4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-3,5-dimethylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2-benzoxazole-6-carbonitrile?
The IUPAC name of 4-methyl-1,2-benzoxazole-6-carbonitrile (CID 130063899) is 4-methyl-1,2-benzoxazole-6-carbonitrile.
What is the SMILES notation for 4-methyl-1,2-benzoxazole-6-carbonitrile?
The canonical SMILES for 4-methyl-1,2-benzoxazole-6-carbonitrile is Cc1cc(C#N)cc2oncc12.
What is the InChIKey of 4-methyl-1,2-benzoxazole-6-carbonitrile?
The InChIKey is NRVSZFCHTHZFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c1-6-2-7(4-10)3-9-8(6)5-11-12-9/h2-3,5H,1H3.
What are the key properties of 4-methyl-1,2-benzoxazole-6-carbonitrile?
4-methyl-1,2-benzoxazole-6-carbonitrile has a molecular weight of 158.16 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2-benzoxazole-6-carbonitrile is sourced from PubChem (CID 130063899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).