6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile

C15H18BrN3 — CID 55249042

IUPAC6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(N2CCNCC2)CCc2cc(Br)ccc2C1
InChIInChI=1S/C15H18BrN3/c16-14-2-1-13-10-15(11-17,4-3-12(13)9-14)19-7-5-18-6-8-19/h1-2,9,18H,3-8,10H2
InChIKeyPCIXWHXMBUYBPW-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.11
Rot. Bonds1

About 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile

6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 55249042) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID55249042
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(N2CCNCC2)CCc2cc(Br)ccc2C1
InChIInChI=1S/C15H18BrN3/c16-14-2-1-13-10-15(11-17,4-3-12(13)9-14)19-7-5-18-6-8-19/h1-2,9,18H,3-8,10H2
InChIKeyPCIXWHXMBUYBPW-UHFFFAOYSA-N
XLogP2.11
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 55249042) is 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(N2CCNCC2)CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is PCIXWHXMBUYBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-14-2-1-13-10-15(11-17,4-3-12(13)9-14)19-7-5-18-6-8-19/h1-2,9,18H,3-8,10H2.
What are the key properties of 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile?
6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 320.23 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-piperazin-1-yl-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 55249042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).