4-methyl-2,1,3-benzoxadiazole;propane

C10H14N2O — CID 90802808

IUPAC4-methyl-2,1,3-benzoxadiazole;propane
SMILESCCC.Cc1cccc2nonc12
InChIInChI=1S/C7H6N2O.C3H8/c1-5-3-2-4-6-7(5)9-10-8-6;1-3-2/h2-4H,1H3;3H2,1-2H3
InChIKeyHWDNZVPZMJBMKL-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.95
Rot. Bonds

About 4-methyl-2,1,3-benzoxadiazole;propane

4-methyl-2,1,3-benzoxadiazole;propane (PubChem CID 90802808) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-methyl-2,1,3-benzoxadiazole;propane.

Molecular Properties

Compound Name4-methyl-2,1,3-benzoxadiazole;propane
PubChem CID90802808
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name4-methyl-2,1,3-benzoxadiazole;propane
SMILESCCC.Cc1cccc2nonc12
InChIInChI=1S/C7H6N2O.C3H8/c1-5-3-2-4-6-7(5)9-10-8-6;1-3-2/h2-4H,1H3;3H2,1-2H3
InChIKeyHWDNZVPZMJBMKL-UHFFFAOYSA-N
XLogP2.95
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,1,3-benzoxadiazole;propane?
The IUPAC name of 4-methyl-2,1,3-benzoxadiazole;propane (CID 90802808) is 4-methyl-2,1,3-benzoxadiazole;propane.
What is the SMILES notation for 4-methyl-2,1,3-benzoxadiazole;propane?
The canonical SMILES for 4-methyl-2,1,3-benzoxadiazole;propane is CCC.Cc1cccc2nonc12.
What is the InChIKey of 4-methyl-2,1,3-benzoxadiazole;propane?
The InChIKey is HWDNZVPZMJBMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O.C3H8/c1-5-3-2-4-6-7(5)9-10-8-6;1-3-2/h2-4H,1H3;3H2,1-2H3.
What are the key properties of 4-methyl-2,1,3-benzoxadiazole;propane?
4-methyl-2,1,3-benzoxadiazole;propane has a molecular weight of 178.23 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,1,3-benzoxadiazole;propane is sourced from PubChem (CID 90802808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).