9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid

C16H17BrN2O2 — CID 16794858

IUPAC9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCCN1CCc2nc3cccc(Br)c3c(C(=O)O)c2C1
InChIInChI=1S/C16H17BrN2O2/c1-2-7-19-8-6-12-10(9-19)14(16(20)21)15-11(17)4-3-5-13(15)18-12/h3-5H,2,6-9H2,1H3,(H,20,21)
InChIKeyZNEMNQJGEJWOMS-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.46
Rot. Bonds3

About 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid

9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 16794858) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID16794858
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCCN1CCc2nc3cccc(Br)c3c(C(=O)O)c2C1
InChIInChI=1S/C16H17BrN2O2/c1-2-7-19-8-6-12-10(9-19)14(16(20)21)15-11(17)4-3-5-13(15)18-12/h3-5H,2,6-9H2,1H3,(H,20,21)
InChIKeyZNEMNQJGEJWOMS-UHFFFAOYSA-N
XLogP3.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid (CID 16794858) is 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid is CCCN1CCc2nc3cccc(Br)c3c(C(=O)O)c2C1.
What is the InChIKey of 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is ZNEMNQJGEJWOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-7-19-8-6-12-10(9-19)14(16(20)21)15-11(17)4-3-5-13(15)18-12/h3-5H,2,6-9H2,1H3,(H,20,21).
What are the key properties of 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid?
9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 349.23 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 16794858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).