ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

C17H17BrN2O5 — CID 3549

IUPACethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC
InChIInChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3
InChIKeySXJDCULZDFWMJC-UHFFFAOYSA-N
MW409.24 g/mol
LogP2.36
Rot. Bonds5

About ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate

ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate (PubChem CID 3549) has the molecular formula C17H17BrN2O5 and a molecular weight of 409.24 g/mol. Its IUPAC name is ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
PubChem CID3549
Molecular FormulaC17H17BrN2O5
Molecular Weight409.24 g/mol
Exact Mass408.03
IUPAC Nameethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC
InChIInChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3
InChIKeySXJDCULZDFWMJC-UHFFFAOYSA-N
XLogP2.36
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate;methyl 2-amino-6-bromo-4-(1-cyano-2-methoxy-2-oxoethyl)-8-methoxy-4H-chromene-3-carboxylate
CID 159452842
ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate
CID 6923286
prop-2-enyl (4S)-2-amino-6-chloro-4-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]-4H-chromene-3-carboxylate
CID 102466463
methyl 2-amino-4-(1-cyano-2-methoxy-2-oxoethyl)-6-nitro-4H-chromene-3-carboxylate
CID 14568475
ethyl (4R)-5-acetyl-2-amino-4-(5-bromo-2-methoxyphenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613834
ethyl (4R)-6-amino-4-(5-bromo-2-fluorophenyl)-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 27543583
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate
CID 102193852
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate (CID 3549) is ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
The InChIKey is SXJDCULZDFWMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3.
What are the key properties of ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate?
ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate has a molecular weight of 409.24 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 3549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).