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

C16H15N3O4 — CID 168545717

IUPAC2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(C(=O)O)ccc(C)c1C
InChIInChI=1S/C16H15N3O4/c1-8-4-5-11(15(20)21)13(9(8)2)19-7-10(6-17)12(18)14(19)16(22)23-3/h4-5,7H,18H2,1-3H3,(H,20,21)
InChIKeyFXVFIHVYWBAOIQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.03
Rot. Bonds3

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

2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid (PubChem CID 168545717) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
PubChem CID168545717
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(C(=O)O)ccc(C)c1C
InChIInChI=1S/C16H15N3O4/c1-8-4-5-11(15(20)21)13(9(8)2)19-7-10(6-17)12(18)14(19)16(22)23-3/h4-5,7H,18H2,1-3H3,(H,20,21)
InChIKeyFXVFIHVYWBAOIQ-UHFFFAOYSA-N
XLogP2.03
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168547090
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-nitrobenzoic acid
CID 168550048
methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate
CID 168548111
methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547347
methyl 3-amino-4-cyano-1-(5,6-dimethyl-1H-benzimidazol-4-yl)pyrrole-2-carboxylate
CID 168546543
methyl 3-amino-4-cyano-1-(2,6-diethyl-4-methylphenyl)pyrrole-2-carboxylate
CID 168545877
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid?
The IUPAC name of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid (CID 168545717) is 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid.
What is the SMILES notation for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid?
The canonical SMILES for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid is COC(=O)c1c(N)c(C#N)cn1-c1c(C(=O)O)ccc(C)c1C.
What is the InChIKey of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid?
The InChIKey is FXVFIHVYWBAOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-8-4-5-11(15(20)21)13(9(8)2)19-7-10(6-17)12(18)14(19)16(22)23-3/h4-5,7H,18H2,1-3H3,(H,20,21).
What are the key properties of 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid?
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid is sourced from PubChem (CID 168545717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).