6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile

C15H13BrN2 — CID 11602494

IUPAC6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2CCCC2)c2cc(Br)ccc12
InChIInChI=1S/C15H13BrN2/c16-12-4-5-13-11(10-17)3-6-15(14(13)9-12)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2
InChIKeySJOUXZKESVYZAN-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.07
Rot. Bonds1

About 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile

6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile (PubChem CID 11602494) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile
PubChem CID11602494
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2CCCC2)c2cc(Br)ccc12
InChIInChI=1S/C15H13BrN2/c16-12-4-5-13-11(10-17)3-6-15(14(13)9-12)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2
InChIKeySJOUXZKESVYZAN-UHFFFAOYSA-N
XLogP4.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
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2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile?
The IUPAC name of 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile (CID 11602494) is 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile.
What is the SMILES notation for 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile?
The canonical SMILES for 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile is N#Cc1ccc(N2CCCC2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile?
The InChIKey is SJOUXZKESVYZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2/c16-12-4-5-13-11(10-17)3-6-15(14(13)9-12)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2.
What are the key properties of 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile?
6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile has a molecular weight of 301.19 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile is sourced from PubChem (CID 11602494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).