methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate

C19H11N3O5 — CID 168547352

IUPACmethyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C19H11N3O5/c1-26-19(25)16-15(21)9(7-20)8-22(16)13-6-5-12-14-10(13)3-2-4-11(14)17(23)27-18(12)24/h2-6,8H,21H2,1H3
InChIKeyHVLWDHDVVGPOQH-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.18
Rot. Bonds2

About methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate (PubChem CID 168547352) has the molecular formula C19H11N3O5 and a molecular weight of 361.31 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate
PubChem CID168547352
Molecular FormulaC19H11N3O5
Molecular Weight361.31 g/mol
Exact Mass361.07
IUPAC Namemethyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc2c3c(cccc13)C(=O)OC2=O
InChIInChI=1S/C19H11N3O5/c1-26-19(25)16-15(21)9(7-20)8-22(16)13-6-5-12-14-10(13)3-2-4-11(14)17(23)27-18(12)24/h2-6,8H,21H2,1H3
InChIKeyHVLWDHDVVGPOQH-UHFFFAOYSA-N
XLogP2.18
TPSA124.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-4-cyano-1-[2-(5-methylfuran-2-yl)phenyl]pyrrole-2-carboxylate
CID 168547447
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)naphthalene-1-sulfonic acid
CID 168550157
methyl 3-amino-4-cyano-1-(2,4-difluoro-3-methoxyphenyl)pyrrole-2-carboxylate
CID 168547138
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate (CID 168547352) is methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc2c3c(cccc13)C(=O)OC2=O.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate?
The InChIKey is HVLWDHDVVGPOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O5/c1-26-19(25)16-15(21)9(7-20)8-22(16)13-6-5-12-14-10(13)3-2-4-11(14)17(23)27-18(12)24/h2-6,8H,21H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate has a molecular weight of 361.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168547352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).