4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C64H62Br3N3O2 — CID 159031512

About 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 159031512) has the molecular formula C64H62Br3N3O2 and a molecular weight of 1144.93 g/mol. Its IUPAC name is 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• PubChem CID: 159031512
• Molecular Formula: C64H62Br3N3O2
• Molecular Weight: 1144.93 g/mol
• Exact Mass: 1141.24
• IUPAC Name: 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• SMILES: Brc1ccc2c(c1)CCCC2.N#Cc1cc(Br)c2c(c1)CCCC2.N#Cc1cc(Br)c2ccccc2c1.N#Cc1ccc2c(c1)CCCC2.O=C(O)c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C11H10BrN.C11H6BrN.C11H11N.C11H12O2.C10H11Br.C10H12/c2*12-11-6-8(7-13)5-9-3-1-2-4-10(9)11;12-8-9-5-6-10-3-1-2-4-11(10)7-9;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-6-10-8-4-3-7-9(10)5-1/h5-6H,1-4H2;1-6H;5-7H,1-4H2;5-7H,1-4H2,(H,12,13);5-7H,1-4H2;1-2,5-6H,3-4,7-8H2
• InChIKey: JUYGIFSDULDJEM-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 108.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.93
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The IUPAC name of 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 159031512) is 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

What is the SMILES notation for 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The canonical SMILES for 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is Brc1ccc2c(c1)CCCC2.N#Cc1cc(Br)c2c(c1)CCCC2.N#Cc1cc(Br)c2ccccc2c1.N#Cc1ccc2c(c1)CCCC2.O=C(O)c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCC2.

What is the InChIKey of 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The InChIKey is JUYGIFSDULDJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN.C11H6BrN.C11H11N.C11H12O2.C10H11Br.C10H12/c2*12-11-6-8(7-13)5-9-3-1-2-4-10(9)11;12-8-9-5-6-10-3-1-2-4-11(10)7-9;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-6-10-8-4-3-7-9(10)5-1/h5-6H,1-4H2;1-6H;5-7H,1-4H2;5-7H,1-4H2,(H,12,13);5-7H,1-4H2;1-2,5-6H,3-4,7-8H2.

What are the key properties of 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 1144.93 g/mol, XLogP of 17.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromonaphthalene-2-carbonitrile;6-bromo-1,2,3,4-tetrahydronaphthalene;4-bromo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;1,2,3,4-tetrahydronaphthalene;5,6,7,8-tetrahydronaphthalene-2-carbonitrile;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 159031512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).