[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid

C13H11BN4O6 — CID 168548363

IUPAC[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BN4O6/c1-24-13(19)12-11(16)7(5-15)6-17(12)9-2-8(14(20)21)3-10(4-9)18(22)23/h2-4,6,20-21H,16H2,1H3
InChIKeyJRYROYQWVREUHE-UHFFFAOYSA-N
MW330.07 g/mol
LogP-0.69
Rot. Bonds4

About [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid

[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid (PubChem CID 168548363) has the molecular formula C13H11BN4O6 and a molecular weight of 330.07 g/mol. Its IUPAC name is [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid
PubChem CID168548363
Molecular FormulaC13H11BN4O6
Molecular Weight330.07 g/mol
Exact Mass330.08
IUPAC Name[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11BN4O6/c1-24-13(19)12-11(16)7(5-15)6-17(12)9-2-8(14(20)21)3-10(4-9)18(22)23/h2-4,6,20-21H,16H2,1H3
InChIKeyJRYROYQWVREUHE-UHFFFAOYSA-N
XLogP-0.69
TPSA164.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.07
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate
CID 168548971
methyl 3-amino-4-cyano-1-(2-fluoro-5-nitrophenyl)pyrrole-2-carboxylate
CID 168511770
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
CID 168550048
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168549900
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(3-cyano-5-hydroxyphenyl)pyrrole-2-carboxylate
CID 168547204
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
CID 168549762
methyl 3-amino-4-cyano-1-(2-hydroxy-5-methyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168548907

Frequently Asked Questions

What is the IUPAC name of [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid?
The IUPAC name of [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid (CID 168548363) is [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid.
What is the SMILES notation for [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid?
The canonical SMILES for [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid is COC(=O)c1c(N)c(C#N)cn1-c1cc(B(O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid?
The InChIKey is JRYROYQWVREUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BN4O6/c1-24-13(19)12-11(16)7(5-15)6-17(12)9-2-8(14(20)21)3-10(4-9)18(22)23/h2-4,6,20-21H,16H2,1H3.
What are the key properties of [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid?
[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid has a molecular weight of 330.07 g/mol, XLogP of -0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid is sourced from PubChem (CID 168548363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).