6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid

C18H17BrN2O4 — CID 67987807

IUPAC6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCOCC2)nc1
InChIInChI=1S/C18H17BrN2O4/c19-14-4-2-13(3-5-14)18(7-9-25-10-8-18)17(24)21-15-6-1-12(11-20-15)16(22)23/h1-6,11H,7-10H2,(H,22,23)(H,20,21,24)
InChIKeyNQZKUVDYLWFMIT-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.23
Rot. Bonds4

About 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid

6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 67987807) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID67987807
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCOCC2)nc1
InChIInChI=1S/C18H17BrN2O4/c19-14-4-2-13(3-5-14)18(7-9-25-10-8-18)17(24)21-15-6-1-12(11-20-15)16(22)23/h1-6,11H,7-10H2,(H,22,23)(H,20,21,24)
InChIKeyNQZKUVDYLWFMIT-UHFFFAOYSA-N
XLogP3.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid (CID 67987807) is 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCOCC2)nc1.
What is the InChIKey of 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is NQZKUVDYLWFMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c19-14-4-2-13(3-5-14)18(7-9-25-10-8-18)17(24)21-15-6-1-12(11-20-15)16(22)23/h1-6,11H,7-10H2,(H,22,23)(H,20,21,24).
What are the key properties of 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 405.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-bromophenyl)oxane-4-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67987807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).