1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate

C16H14BrNO2 — CID 66462388

IUPAC1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate
SMILESO=C(OC1CCCc2ccccc21)c1ccc(Br)nc1
InChIInChI=1S/C16H14BrNO2/c17-15-9-8-12(10-18-15)16(19)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14H,3,5,7H2
InChIKeyVRNHXNKZMUUMRT-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.08
Rot. Bonds2

About 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate

1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate (PubChem CID 66462388) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate
PubChem CID66462388
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate
SMILESO=C(OC1CCCc2ccccc21)c1ccc(Br)nc1
InChIInChI=1S/C16H14BrNO2/c17-15-9-8-12(10-18-15)16(19)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14H,3,5,7H2
InChIKeyVRNHXNKZMUUMRT-UHFFFAOYSA-N
XLogP4.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-4-fluorobenzoate
CID 61279911
1,2,3,4-tetrahydronaphthalen-1-yl 3-aminopyridine-2-carboxylate
CID 103993279
1,2,3,4-tetrahydronaphthalen-1-yl 3-fluoropyridine-4-carboxylate
CID 115646681
1,2,3,4-tetrahydronaphthalen-1-yl prop-2-enoate
CID 21316429
1,2,3,4-tetrahydronaphthalen-1-yl 3-amino-1H-pyrazole-5-carboxylate
CID 64526040
1,2,3,4-tetrahydronaphthalen-1-yl 2-(5-amino-2-pyridinyl)acetate
CID 107339958
6-(1,2,3,4-tetrahydronaphthalen-1-yloxy)pyridine-3-carbothioamide
CID 43185027
1,2,3,4-tetrahydronaphthalen-1-yl 2-amino-3-fluorobenzoate
CID 81498717
6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylpropanoate
CID 101012492
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-(3,4-dichlorophenyl)carbamate
CID 2489222
N,6-dimethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide
CID 31121176

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate (CID 66462388) is 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate is O=C(OC1CCCc2ccccc21)c1ccc(Br)nc1.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate?
The InChIKey is VRNHXNKZMUUMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-15-9-8-12(10-18-15)16(19)20-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14H,3,5,7H2.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate?
1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate has a molecular weight of 332.20 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-1-yl 6-bromopyridine-3-carboxylate is sourced from PubChem (CID 66462388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).