dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate

C19H20Br2N2O5 — CID 71544813

IUPACdipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@H]1C(C#N)=C(N)Oc2c(Br)cc(Br)cc21
InChIInChI=1S/C19H20Br2N2O5/c1-8(2)26-18(24)15(19(25)27-9(3)4)14-11-5-10(20)6-13(21)16(11)28-17(23)12(14)7-22/h5-6,8-9,14-15H,23H2,1-4H3/t14-/m1/s1
InChIKeyONQAAAGPRCFADZ-CQSZACIVSA-N
MW516.19 g/mol
LogP3.90
Rot. Bonds5

About dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate

dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate (PubChem CID 71544813) has the molecular formula C19H20Br2N2O5 and a molecular weight of 516.19 g/mol. Its IUPAC name is dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate
PubChem CID71544813
Molecular FormulaC19H20Br2N2O5
Molecular Weight516.19 g/mol
Exact Mass513.97
IUPAC Namedipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)[C@H]1C(C#N)=C(N)Oc2c(Br)cc(Br)cc21
InChIInChI=1S/C19H20Br2N2O5/c1-8(2)26-18(24)15(19(25)27-9(3)4)14-11-5-10(20)6-13(21)16(11)28-17(23)12(14)7-22/h5-6,8-9,14-15H,23H2,1-4H3/t14-/m1/s1
InChIKeyONQAAAGPRCFADZ-CQSZACIVSA-N
XLogP3.90
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.19
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate (CID 71544813) is dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)[C@H]1C(C#N)=C(N)Oc2c(Br)cc(Br)cc21.
What is the InChIKey of dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate?
The InChIKey is ONQAAAGPRCFADZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20Br2N2O5/c1-8(2)26-18(24)15(19(25)27-9(3)4)14-11-5-10(20)6-13(21)16(11)28-17(23)12(14)7-22/h5-6,8-9,14-15H,23H2,1-4H3/t14-/m1/s1.
What are the key properties of dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate?
dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate has a molecular weight of 516.19 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(4R)-2-amino-6,8-dibromo-3-cyano-4H-chromen-4-yl]propanedioate is sourced from PubChem (CID 71544813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).