propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate

C16H15BrN2O3 — CID 1184623

IUPACpropan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C16H15BrN2O3/c1-10(2)22-16(21)11-3-5-14(6-4-11)19-15(20)12-7-13(17)9-18-8-12/h3-10H,1-2H3,(H,19,20)
InChIKeyQIORSUFLPKQZIP-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.66
Rot. Bonds4

About propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate

propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate (PubChem CID 1184623) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate
PubChem CID1184623
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Namepropan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C16H15BrN2O3/c1-10(2)22-16(21)11-3-5-14(6-4-11)19-15(20)12-7-13(17)9-18-8-12/h3-10H,1-2H3,(H,19,20)
InChIKeyQIORSUFLPKQZIP-UHFFFAOYSA-N
XLogP3.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate (CID 1184623) is propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate?
The InChIKey is QIORSUFLPKQZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-10(2)22-16(21)11-3-5-14(6-4-11)19-15(20)12-7-13(17)9-18-8-12/h3-10H,1-2H3,(H,19,20).
What are the key properties of propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate?
propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate has a molecular weight of 363.21 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(5-bromopyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 1184623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).