5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid

C11H12BrN3O3 — CID 113465161

IUPAC5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESC=C(Br)CNC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C11H12BrN3O3/c1-7(12)4-14-11(18)15-6-8-2-3-9(10(16)17)13-5-8/h2-3,5H,1,4,6H2,(H,16,17)(H2,14,15,18)
InChIKeyFYAIEWDRVBLFFD-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.49
Rot. Bonds5

About 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid

5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 113465161) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
PubChem CID113465161
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid
SMILESC=C(Br)CNC(=O)NCc1ccc(C(=O)O)nc1
InChIInChI=1S/C11H12BrN3O3/c1-7(12)4-14-11(18)15-6-8-2-3-9(10(16)17)13-5-8/h2-3,5H,1,4,6H2,(H,16,17)(H2,14,15,18)
InChIKeyFYAIEWDRVBLFFD-UHFFFAOYSA-N
XLogP1.49
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096284
5-[(thiophen-3-ylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81095921
5-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81096535
5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81090020
5-[(2-but-3-enoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 106404852
5-[(cyclobutylmethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81096105
5-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 106238714
5-[[(2-methylcyclopropyl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 113464038
5-[(2-butoxyethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090732
5-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81095291
5-[(3-sulfamoylpropylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090654
5-[(2-thiophen-3-ylethylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 81090537

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid (CID 113465161) is 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid is C=C(Br)CNC(=O)NCc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is FYAIEWDRVBLFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-7(12)4-14-11(18)15-6-8-2-3-9(10(16)17)13-5-8/h2-3,5H,1,4,6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid?
5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 314.14 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromoprop-2-enylcarbamoylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 113465161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).