ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate

C15H13N3O3 — CID 6923286

IUPACethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccccc2[C@@H]1C(C#N)C#N
InChIInChI=1S/C15H13N3O3/c1-2-20-15(19)13-12(9(7-16)8-17)10-5-3-4-6-11(10)21-14(13)18/h3-6,9,12H,2,18H2,1H3/t12-/m0/s1
InChIKeyPGZXQGHYGPTEEZ-LBPRGKRZSA-N
MW283.29 g/mol
LogP1.56
Rot. Bonds3

About ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate

ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate (PubChem CID 6923286) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate
PubChem CID6923286
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Nameethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2ccccc2[C@@H]1C(C#N)C#N
InChIInChI=1S/C15H13N3O3/c1-2-20-15(19)13-12(9(7-16)8-17)10-5-3-4-6-11(10)21-14(13)18/h3-6,9,12H,2,18H2,1H3/t12-/m0/s1
InChIKeyPGZXQGHYGPTEEZ-LBPRGKRZSA-N
XLogP1.56
TPSA109.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
CID 3549
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
methyl 2-amino-4-[1-methoxy-3-(methylideneamino)-1-oxopropan-2-yl]-4H-chromene-3-carboxylate
CID 131976504
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
diethyl 2-amino-4-(2-methoxyphenyl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 23826620
methyl (4R)-2-amino-4-[(1R)-1-nitro-4-oxopentyl]-4H-chromene-3-carboxylate
CID 46834214
ethyl 2-cyano-2-(2-phenyl-4H-chromen-4-yl)acetate
CID 102193852
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate?
The IUPAC name of ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate (CID 6923286) is ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate.
What is the SMILES notation for ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate?
The canonical SMILES for ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)Oc2ccccc2[C@@H]1C(C#N)C#N.
What is the InChIKey of ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate?
The InChIKey is PGZXQGHYGPTEEZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-2-20-15(19)13-12(9(7-16)8-17)10-5-3-4-6-11(10)21-14(13)18/h3-6,9,12H,2,18H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate?
ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate is sourced from PubChem (CID 6923286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).