ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole

C11H18N2O2 — CID 144858647

IUPACethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCCOC=O.Cc1nc2c([nH]1)CCCC2
InChIInChI=1S/C8H12N2.C3H6O2/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-5-3-4/h2-5H2,1H3,(H,9,10);3H,2H2,1H3
InChIKeyTUQAGQWCOLJGKP-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.78
Rot. Bonds2

About ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole

ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole (PubChem CID 144858647) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Nameethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole
PubChem CID144858647
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCCOC=O.Cc1nc2c([nH]1)CCCC2
InChIInChI=1S/C8H12N2.C3H6O2/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-5-3-4/h2-5H2,1H3,(H,9,10);3H,2H2,1H3
InChIKeyTUQAGQWCOLJGKP-UHFFFAOYSA-N
XLogP1.78
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole?
The IUPAC name of ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole (CID 144858647) is ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole.
What is the SMILES notation for ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole?
The canonical SMILES for ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole is CCOC=O.Cc1nc2c([nH]1)CCCC2.
What is the InChIKey of ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole?
The InChIKey is TUQAGQWCOLJGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C3H6O2/c1-6-9-7-4-2-3-5-8(7)10-6;1-2-5-3-4/h2-5H2,1H3,(H,9,10);3H,2H2,1H3.
What are the key properties of ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole?
ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole has a molecular weight of 210.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;2-methyl-4,5,6,7-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 144858647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).