5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C11H13BrN4O3 — CID 113465159

IUPAC5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESC=C(Br)CNC(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C11H13BrN4O3/c1-6(12)3-13-11(19)16-4-8-7(14-5-15-8)2-9(16)10(17)18/h5,9H,1-4H2,(H,13,19)(H,14,15)(H,17,18)
InChIKeyMLMALUMTDXRGOV-UHFFFAOYSA-N
MW329.15 g/mol
LogP0.84
Rot. Bonds3

About 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 113465159) has the molecular formula C11H13BrN4O3 and a molecular weight of 329.15 g/mol. Its IUPAC name is 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID113465159
Molecular FormulaC11H13BrN4O3
Molecular Weight329.15 g/mol
Exact Mass328.02
IUPAC Name5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESC=C(Br)CNC(=O)N1Cc2[nH]cnc2CC1C(=O)O
InChIInChI=1S/C11H13BrN4O3/c1-6(12)3-13-11(19)16-4-8-7(14-5-15-8)2-9(16)10(17)18/h5,9H,1-4H2,(H,13,19)(H,14,15)(H,17,18)
InChIKeyMLMALUMTDXRGOV-UHFFFAOYSA-N
XLogP0.84
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 113465159) is 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is C=C(Br)CNC(=O)N1Cc2[nH]cnc2CC1C(=O)O.
What is the InChIKey of 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is MLMALUMTDXRGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O3/c1-6(12)3-13-11(19)16-4-8-7(14-5-15-8)2-9(16)10(17)18/h5,9H,1-4H2,(H,13,19)(H,14,15)(H,17,18).
What are the key properties of 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 329.15 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoprop-2-enylcarbamoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 113465159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).