methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate

C19H19N3O4 — CID 168546335

IUPACmethyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate
SMILESCCC1(C)CC(=O)c2cc(-n3cc(C#N)c(N)c3C(=O)OC)ccc2O1
InChIInChI=1S/C19H19N3O4/c1-4-19(2)8-14(23)13-7-12(5-6-15(13)26-19)22-10-11(9-20)16(21)17(22)18(24)25-3/h5-7,10H,4,8,21H2,1-3H3
InChIKeyRMAPVTAMSOTMER-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.85
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate (PubChem CID 168546335) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate
PubChem CID168546335
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Namemethyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate
SMILESCCC1(C)CC(=O)c2cc(-n3cc(C#N)c(N)c3C(=O)OC)ccc2O1
InChIInChI=1S/C19H19N3O4/c1-4-19(2)8-14(23)13-7-12(5-6-15(13)26-19)22-10-11(9-20)16(21)17(22)18(24)25-3/h5-7,10H,4,8,21H2,1-3H3
InChIKeyRMAPVTAMSOTMER-UHFFFAOYSA-N
XLogP2.85
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)pyrrole-2-carboxylate
CID 168547700
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168547814
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-1-(6H-benzo[b][1,4]benzodioxepin-8-yl)-4-cyanopyrrole-2-carboxylate
CID 168547548
methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550223
methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546892
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-(2-oxo-3,4-dihydro-1H-quinazolin-6-yl)pyrrole-2-carboxylate
CID 168550424
methyl 3-amino-4-cyano-1-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)pyrrole-2-carboxylate
CID 168546115

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate (CID 168546335) is methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate is CCC1(C)CC(=O)c2cc(-n3cc(C#N)c(N)c3C(=O)OC)ccc2O1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate?
The InChIKey is RMAPVTAMSOTMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-4-19(2)8-14(23)13-7-12(5-6-15(13)26-19)22-10-11(9-20)16(21)17(22)18(24)25-3/h5-7,10H,4,8,21H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168546335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).