4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid

C14H9N5O8 — CID 168549762

IUPAC4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9N5O8/c1-27-14(22)12-10(16)7(4-15)5-17(12)11-8(18(23)24)2-6(13(20)21)3-9(11)19(25)26/h2-3,5H,16H2,1H3,(H,20,21)
InChIKeyCIOGUQIYZMOQRG-UHFFFAOYSA-N
MW375.25 g/mol
LogP1.23
Rot. Bonds5

About 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid

4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid (PubChem CID 168549762) has the molecular formula C14H9N5O8 and a molecular weight of 375.25 g/mol. Its IUPAC name is 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
PubChem CID168549762
Molecular FormulaC14H9N5O8
Molecular Weight375.25 g/mol
Exact Mass375.05
IUPAC Name4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9N5O8/c1-27-14(22)12-10(16)7(4-15)5-17(12)11-8(18(23)24)2-6(13(20)21)3-9(11)19(25)26/h2-3,5H,16H2,1H3,(H,20,21)
InChIKeyCIOGUQIYZMOQRG-UHFFFAOYSA-N
XLogP1.23
TPSA204.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546397
methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547347
methyl 3-amino-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168547090
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
CID 168550048
methyl 3-amino-4-cyano-1-(2-hydroxy-5-methyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168548907
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168545686
methyl 3-amino-4-cyano-1-[2-methyl-6-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrole-2-carboxylate
CID 168546504
methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168549900

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid?
The IUPAC name of 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid (CID 168549762) is 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid is COC(=O)c1c(N)c(C#N)cn1-c1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid?
The InChIKey is CIOGUQIYZMOQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O8/c1-27-14(22)12-10(16)7(4-15)5-17(12)11-8(18(23)24)2-6(13(20)21)3-9(11)19(25)26/h2-3,5H,16H2,1H3,(H,20,21).
What are the key properties of 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid?
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid has a molecular weight of 375.25 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid is sourced from PubChem (CID 168549762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).