2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole

C18H23BrN2 — CID 104574623

IUPAC2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole
SMILESCc1cc(Br)cc2[nH]c(C3CCC4CCCCC4C3)nc12
InChIInChI=1S/C18H23BrN2/c1-11-8-15(19)10-16-17(11)21-18(20-16)14-7-6-12-4-2-3-5-13(12)9-14/h8,10,12-14H,2-7,9H2,1H3,(H,20,21)
InChIKeyCIZJMSFGMXZHCD-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.71
Rot. Bonds1

About 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole

2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole (PubChem CID 104574623) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole
PubChem CID104574623
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole
SMILESCc1cc(Br)cc2[nH]c(C3CCC4CCCCC4C3)nc12
InChIInChI=1S/C18H23BrN2/c1-11-8-15(19)10-16-17(11)21-18(20-16)14-7-6-12-4-2-3-5-13(12)9-14/h8,10,12-14H,2-7,9H2,1H3,(H,20,21)
InChIKeyCIZJMSFGMXZHCD-UHFFFAOYSA-N
XLogP5.71
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole?
The IUPAC name of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole (CID 104574623) is 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole is Cc1cc(Br)cc2[nH]c(C3CCC4CCCCC4C3)nc12.
What is the InChIKey of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole?
The InChIKey is CIZJMSFGMXZHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-11-8-15(19)10-16-17(11)21-18(20-16)14-7-6-12-4-2-3-5-13(12)9-14/h8,10,12-14H,2-7,9H2,1H3,(H,20,21).
What are the key properties of 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole?
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole has a molecular weight of 347.30 g/mol, XLogP of 5.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-bromo-4-methyl-1H-benzimidazole is sourced from PubChem (CID 104574623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).