(2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate

C14H17BrN2O2 — CID 116820006

IUPAC(2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESO=C(Oc1ccccc1Br)N1CCC2(CCNC2)C1
InChIInChI=1S/C14H17BrN2O2/c15-11-3-1-2-4-12(11)19-13(18)17-8-6-14(10-17)5-7-16-9-14/h1-4,16H,5-10H2
InChIKeyMHALMYPCPJSUPO-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.63
Rot. Bonds1

About (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate

(2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 116820006) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID116820006
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name(2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESO=C(Oc1ccccc1Br)N1CCC2(CCNC2)C1
InChIInChI=1S/C14H17BrN2O2/c15-11-3-1-2-4-12(11)19-13(18)17-8-6-14(10-17)5-7-16-9-14/h1-4,16H,5-10H2
InChIKeyMHALMYPCPJSUPO-UHFFFAOYSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 116820006) is (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate is O=C(Oc1ccccc1Br)N1CCC2(CCNC2)C1.
What is the InChIKey of (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is MHALMYPCPJSUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-11-3-1-2-4-12(11)19-13(18)17-8-6-14(10-17)5-7-16-9-14/h1-4,16H,5-10H2.
What are the key properties of (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate?
(2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 325.21 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 116820006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).