methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid

C11H14F3N3O4 — CID 174174267

IUPACmethyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1nc2c(n1C)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N3O2.C2HF3O2/c1-12-7-3-4-10-5-6(7)11-8(12)9(13)14-2;3-2(4,5)1(6)7/h10H,3-5H2,1-2H3;(H,6,7)
InChIKeyOKYQSYVYXXKBBD-UHFFFAOYSA-N
MW309.24 g/mol
LogP0.49
Rot. Bonds1

About methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid

methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 174174267) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID174174267
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Namemethyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1nc2c(n1C)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N3O2.C2HF3O2/c1-12-7-3-4-10-5-6(7)11-8(12)9(13)14-2;3-2(4,5)1(6)7/h10H,3-5H2,1-2H3;(H,6,7)
InChIKeyOKYQSYVYXXKBBD-UHFFFAOYSA-N
XLogP0.49
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 174174267) is methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1nc2c(n1C)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is OKYQSYVYXXKBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2.C2HF3O2/c1-12-7-3-4-10-5-6(7)11-8(12)9(13)14-2;3-2(4,5)1(6)7/h10H,3-5H2,1-2H3;(H,6,7).
What are the key properties of methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 309.24 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174174267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).