2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid

C14H10N4O6 — CID 168550048

IUPAC2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H10N4O6/c1-24-14(21)12-11(16)7(5-15)6-17(12)10-4-8(18(22)23)2-3-9(10)13(19)20/h2-4,6H,16H2,1H3,(H,19,20)
InChIKeyHBIQJPGZKCNQJX-UHFFFAOYSA-N
MW330.26 g/mol
LogP1.32
Rot. Bonds4

About 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid

2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid (PubChem CID 168550048) has the molecular formula C14H10N4O6 and a molecular weight of 330.26 g/mol. Its IUPAC name is 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
PubChem CID168550048
Molecular FormulaC14H10N4O6
Molecular Weight330.26 g/mol
Exact Mass330.06
IUPAC Name2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H10N4O6/c1-24-14(21)12-11(16)7(5-15)6-17(12)10-4-8(18(22)23)2-3-9(10)13(19)20/h2-4,6H,16H2,1H3,(H,19,20)
InChIKeyHBIQJPGZKCNQJX-UHFFFAOYSA-N
XLogP1.32
TPSA161.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-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
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
CID 168549762
[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid
CID 168548363
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
CID 168545984
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
CID 168545717
methyl 3-amino-4-cyano-1-(2-hydroxy-5-methyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168548907
methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168545686
5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid (CID 168550048) is 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid is COC(=O)c1c(N)c(C#N)cn1-c1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid?
The InChIKey is HBIQJPGZKCNQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O6/c1-24-14(21)12-11(16)7(5-15)6-17(12)10-4-8(18(22)23)2-3-9(10)13(19)20/h2-4,6H,16H2,1H3,(H,19,20).
What are the key properties of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid?
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid has a molecular weight of 330.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 168550048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).