methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate

C21H13N3O4 — CID 168547411

IUPACmethyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13N3O4/c1-28-21(27)18-17(23)11(9-22)10-24(18)12-6-7-15-16(8-12)20(26)14-5-3-2-4-13(14)19(15)25/h2-8,10H,23H2,1H3
InChIKeyGDSRBACXBIWXSM-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.49
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate (PubChem CID 168547411) has the molecular formula C21H13N3O4 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
PubChem CID168547411
Molecular FormulaC21H13N3O4
Molecular Weight371.35 g/mol
Exact Mass371.09
IUPAC Namemethyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13N3O4/c1-28-21(27)18-17(23)11(9-22)10-24(18)12-6-7-15-16(8-12)20(26)14-5-3-2-4-13(14)19(15)25/h2-8,10H,23H2,1H3
InChIKeyGDSRBACXBIWXSM-UHFFFAOYSA-N
XLogP2.49
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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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 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate (CID 168547411) is methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate?
The InChIKey is GDSRBACXBIWXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O4/c1-28-21(27)18-17(23)11(9-22)10-24(18)12-6-7-15-16(8-12)20(26)14-5-3-2-4-13(14)19(15)25/h2-8,10H,23H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate has a molecular weight of 371.35 g/mol, XLogP of 2.49, 2 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-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168547411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).