methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate

C15H14N4O4 — CID 168547090

IUPACmethyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(C)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H14N4O4/c1-8-4-5-11(19(21)22)9(2)13(8)18-7-10(6-16)12(17)14(18)15(20)23-3/h4-5,7H,17H2,1-3H3
InChIKeyFUZOBDAKADVCLA-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.24
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate (PubChem CID 168547090) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
PubChem CID168547090
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Namemethyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(C)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H14N4O4/c1-8-4-5-11(19(21)22)9(2)13(8)18-7-10(6-16)12(17)14(18)15(20)23-3/h4-5,7H,17H2,1-3H3
InChIKeyFUZOBDAKADVCLA-UHFFFAOYSA-N
XLogP2.24
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061
methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547347
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
CID 168549762
2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,4-dimethylbenzoic acid
CID 168545717
methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate
CID 168549780
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546397
methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168549900
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
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-hydroxy-5-methyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168548907
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate (CID 168547090) is methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(C)ccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate?
The InChIKey is FUZOBDAKADVCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-8-4-5-11(19(21)22)9(2)13(8)18-7-10(6-16)12(17)14(18)15(20)23-3/h4-5,7H,17H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate has a molecular weight of 314.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168547090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).