benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine

C43H43Br2N7O6 — CID 162128259

About benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine

benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine (PubChem CID 162128259) has the molecular formula C43H43Br2N7O6 and a molecular weight of 913.67 g/mol. Its IUPAC name is benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine
• PubChem CID: 162128259
• Molecular Formula: C43H43Br2N7O6
• Molecular Weight: 913.67 g/mol
• Exact Mass: 911.16
• IUPAC Name: benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine
• SMILES: C=C(C)c1cncc(NC(=O)OCc2ccccc2)c1.CC(C)c1cncc(N)c1.O=C(Nc1cncc(Br)c1)OCc1ccccc1.O=C(O)c1cncc(Br)c1
• InChI: InChI=1S/C16H16N2O2.C13H11BrN2O2.C8H12N2.C6H4BrNO2/c1-12(2)14-8-15(10-17-9-14)18-16(19)20-11-13-6-4-3-5-7-13;14-11-6-12(8-15-7-11)16-13(17)18-9-10-4-2-1-3-5-10;1-6(2)7-3-8(9)5-10-4-7;7-5-1-4(6(9)10)2-8-3-5/h3-10H,1,11H2,2H3,(H,18,19);1-8H,9H2,(H,16,17);3-6H,9H2,1-2H3;1-3H,(H,9,10)
• InChIKey: ZIICJVUPLGKEFR-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 191.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.67
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine?

The IUPAC name of benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine (CID 162128259) is benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine.

What is the SMILES notation for benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine?

The canonical SMILES for benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine is C=C(C)c1cncc(NC(=O)OCc2ccccc2)c1.CC(C)c1cncc(N)c1.O=C(Nc1cncc(Br)c1)OCc1ccccc1.O=C(O)c1cncc(Br)c1.

What is the InChIKey of benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine?

The InChIKey is ZIICJVUPLGKEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.C13H11BrN2O2.C8H12N2.C6H4BrNO2/c1-12(2)14-8-15(10-17-9-14)18-16(19)20-11-13-6-4-3-5-7-13;14-11-6-12(8-15-7-11)16-13(17)18-9-10-4-2-1-3-5-10;1-6(2)7-3-8(9)5-10-4-7;7-5-1-4(6(9)10)2-8-3-5/h3-10H,1,11H2,2H3,(H,18,19);1-8H,9H2,(H,16,17);3-6H,9H2,1-2H3;1-3H,(H,9,10).

What are the key properties of benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine?

benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine has a molecular weight of 913.67 g/mol, XLogP of 10.79, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine is sourced from PubChem (CID 162128259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).