[(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium

C17H17Br2N2O5+ — CID 2332804

IUPAC[(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium
SMILESCCOC(=O)C1=Cc2cc(Br)cc(Br)c2O[C@@]1([NH3+])[C@H](C#N)C(=O)OCC
InChIInChI=1S/C17H16Br2N2O5/c1-3-24-15(22)11-6-9-5-10(18)7-13(19)14(9)26-17(11,21)12(8-20)16(23)25-4-2/h5-7,12H,3-4,21H2,1-2H3/p+1/t12-,17-/m1/s1
InChIKeyGIADYTZMVGDCEP-SJKOYZFVSA-O
MW489.14 g/mol
LogP2.19
Rot. Bonds5

About [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium

[(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium (PubChem CID 2332804) has the molecular formula C17H17Br2N2O5+ and a molecular weight of 489.14 g/mol. Its IUPAC name is [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium
PubChem CID2332804
Molecular FormulaC17H17Br2N2O5+
Molecular Weight489.14 g/mol
Exact Mass486.95
IUPAC Name[(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium
SMILESCCOC(=O)C1=Cc2cc(Br)cc(Br)c2O[C@@]1([NH3+])[C@H](C#N)C(=O)OCC
InChIInChI=1S/C17H16Br2N2O5/c1-3-24-15(22)11-6-9-5-10(18)7-13(19)14(9)26-17(11,21)12(8-20)16(23)25-4-2/h5-7,12H,3-4,21H2,1-2H3/p+1/t12-,17-/m1/s1
InChIKeyGIADYTZMVGDCEP-SJKOYZFVSA-O
XLogP2.19
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.14
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium?
The IUPAC name of [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium (CID 2332804) is [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium.
What is the SMILES notation for [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium?
The canonical SMILES for [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium is CCOC(=O)C1=Cc2cc(Br)cc(Br)c2O[C@@]1([NH3+])[C@H](C#N)C(=O)OCC.
What is the InChIKey of [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium?
The InChIKey is GIADYTZMVGDCEP-SJKOYZFVSA-O. The full InChI is InChI=1S/C17H16Br2N2O5/c1-3-24-15(22)11-6-9-5-10(18)7-13(19)14(9)26-17(11,21)12(8-20)16(23)25-4-2/h5-7,12H,3-4,21H2,1-2H3/p+1/t12-,17-/m1/s1.
What are the key properties of [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium?
[(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium has a molecular weight of 489.14 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6,8-dibromo-2-[(1S)-1-cyano-2-ethoxy-2-oxoethyl]-3-ethoxycarbonylchromen-2-yl]azanium is sourced from PubChem (CID 2332804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).