[3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid

C9H9BrN2O3 — CID 22489148

IUPAC[3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid
SMILESO=C(O)NCCC(=O)c1ccc(Br)nc1
InChIInChI=1S/C9H9BrN2O3/c10-8-2-1-6(5-12-8)7(13)3-4-11-9(14)15/h1-2,5,11H,3-4H2,(H,14,15)
InChIKeySWFZFOCLGFZSEW-UHFFFAOYSA-N
MW273.09 g/mol
LogP1.68
Rot. Bonds4

About [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid

[3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid (PubChem CID 22489148) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid
PubChem CID22489148
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name[3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid
SMILESO=C(O)NCCC(=O)c1ccc(Br)nc1
InChIInChI=1S/C9H9BrN2O3/c10-8-2-1-6(5-12-8)7(13)3-4-11-9(14)15/h1-2,5,11H,3-4H2,(H,14,15)
InChIKeySWFZFOCLGFZSEW-UHFFFAOYSA-N
XLogP1.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-oxopropyl)-6-bromopyridine-3-carboxamide
CID 66463277
5-[(6-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 66463056
3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 66464230
6-bromo-N-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 66465126
1-(6-bromo-3-pyridinyl)-2,2-difluoroethanone;1-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutane-1,3-dione
CID 158229302
6-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 66462162
6-bromo-N-(4,4,4-trifluorobutyl)pyridine-3-carboxamide
CID 79420880
6-bromo-N-[2-(N-methylanilino)ethyl]pyridine-3-carboxamide
CID 66462506
6-bromo-N-(2-cyclopropylpropyl)pyridine-3-carboxamide
CID 115669873
6-bromo-N-[(4-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 115670742
2-[(6-bromopyridine-3-carbonyl)amino]-3-hydroxybutanoic acid
CID 66465881
6-bromo-N-(3-methyl-2-propan-2-ylbutyl)pyridine-3-carboxamide
CID 102904942

Frequently Asked Questions

What is the IUPAC name of [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid?
The IUPAC name of [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid (CID 22489148) is [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid.
What is the SMILES notation for [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid?
The canonical SMILES for [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid is O=C(O)NCCC(=O)c1ccc(Br)nc1.
What is the InChIKey of [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid?
The InChIKey is SWFZFOCLGFZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c10-8-2-1-6(5-12-8)7(13)3-4-11-9(14)15/h1-2,5,11H,3-4H2,(H,14,15).
What are the key properties of [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid?
[3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid has a molecular weight of 273.09 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 22489148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).