ethane;1-methyl-7-prop-2-ynoxybenzimidazole

C13H16N2O — CID 142521608

IUPACethane;1-methyl-7-prop-2-ynoxybenzimidazole
SMILESC#CCOc1cccc2ncn(C)c12.CC
InChIInChI=1S/C11H10N2O.C2H6/c1-3-7-14-10-6-4-5-9-11(10)13(2)8-12-9;1-2/h1,4-6,8H,7H2,2H3;1-2H3
InChIKeyPWBUZCQMBKODIJ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.61
Rot. Bonds2

About ethane;1-methyl-7-prop-2-ynoxybenzimidazole

ethane;1-methyl-7-prop-2-ynoxybenzimidazole (PubChem CID 142521608) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is ethane;1-methyl-7-prop-2-ynoxybenzimidazole.

Molecular Properties

Compound Nameethane;1-methyl-7-prop-2-ynoxybenzimidazole
PubChem CID142521608
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Nameethane;1-methyl-7-prop-2-ynoxybenzimidazole
SMILESC#CCOc1cccc2ncn(C)c12.CC
InChIInChI=1S/C11H10N2O.C2H6/c1-3-7-14-10-6-4-5-9-11(10)13(2)8-12-9;1-2/h1,4-6,8H,7H2,2H3;1-2H3
InChIKeyPWBUZCQMBKODIJ-UHFFFAOYSA-N
XLogP2.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-7-prop-2-ynoxybenzimidazole?
The IUPAC name of ethane;1-methyl-7-prop-2-ynoxybenzimidazole (CID 142521608) is ethane;1-methyl-7-prop-2-ynoxybenzimidazole.
What is the SMILES notation for ethane;1-methyl-7-prop-2-ynoxybenzimidazole?
The canonical SMILES for ethane;1-methyl-7-prop-2-ynoxybenzimidazole is C#CCOc1cccc2ncn(C)c12.CC.
What is the InChIKey of ethane;1-methyl-7-prop-2-ynoxybenzimidazole?
The InChIKey is PWBUZCQMBKODIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O.C2H6/c1-3-7-14-10-6-4-5-9-11(10)13(2)8-12-9;1-2/h1,4-6,8H,7H2,2H3;1-2H3.
What are the key properties of ethane;1-methyl-7-prop-2-ynoxybenzimidazole?
ethane;1-methyl-7-prop-2-ynoxybenzimidazole has a molecular weight of 216.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-7-prop-2-ynoxybenzimidazole is sourced from PubChem (CID 142521608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).