ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride

C9H15Cl2N3O2 — CID 18537975

IUPACethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1nc2c([nH]1)CNCC2.Cl.Cl
InChIInChI=1S/C9H13N3O2.2ClH/c1-2-14-9(13)8-11-6-3-4-10-5-7(6)12-8;;/h10H,2-5H2,1H3,(H,11,12);2*1H
InChIKeyQOIKTDZUJQSDTO-UHFFFAOYSA-N
MW268.14 g/mol
LogP1.08
Rot. Bonds2

About ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride

ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride (PubChem CID 18537975) has the molecular formula C9H15Cl2N3O2 and a molecular weight of 268.14 g/mol. Its IUPAC name is ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride
PubChem CID18537975
Molecular FormulaC9H15Cl2N3O2
Molecular Weight268.14 g/mol
Exact Mass267.05
IUPAC Nameethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride
SMILESCCOC(=O)c1nc2c([nH]1)CNCC2.Cl.Cl
InChIInChI=1S/C9H13N3O2.2ClH/c1-2-14-9(13)8-11-6-3-4-10-5-7(6)12-8;;/h10H,2-5H2,1H3,(H,11,12);2*1H
InChIKeyQOIKTDZUJQSDTO-UHFFFAOYSA-N
XLogP1.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)acetate
CID 71742132
ethyl 2-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)acetate dihydrochloride
CID 71742131
methyl 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-2-carboxylate dihydrochloride
CID 137964366
4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylic acid;hydrochloride
CID 178317019
ethyl 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-2-carboxylate
CID 18537976
methyl 5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
CID 170735030
methyl 5-(5-fluoropentyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
CID 170735040
methyl 5-(3-fluoropropyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxylate
CID 170735198
Methyl 1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 174174267
methyl 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-2-carboxylate
CID 129916925
5-(2,2,2-trifluoroacetyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-2-carboxylic acid
CID 165936670
Ethyl 2-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)acetate
CID 11953521

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride?
The IUPAC name of ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride (CID 18537975) is ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride is CCOC(=O)c1nc2c([nH]1)CNCC2.Cl.Cl.
What is the InChIKey of ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride?
The InChIKey is QOIKTDZUJQSDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2.2ClH/c1-2-14-9(13)8-11-6-3-4-10-5-7(6)12-8;;/h10H,2-5H2,1H3,(H,11,12);2*1H.
What are the key properties of ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride?
ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride has a molecular weight of 268.14 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 18537975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).