methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate

C15H13BrN4O4 — CID 168547347

IUPACmethyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c([N+](=O)[O-])cc(C)c(C)c1Br
InChIInChI=1S/C15H13BrN4O4/c1-7-4-10(20(22)23)13(11(16)8(7)2)19-6-9(5-17)12(18)14(19)15(21)24-3/h4,6H,18H2,1-3H3
InChIKeyVJSHQJMYMPOPLB-UHFFFAOYSA-N
MW393.20 g/mol
LogP3.01
Rot. Bonds3

About methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168547347) has the molecular formula C15H13BrN4O4 and a molecular weight of 393.20 g/mol. Its IUPAC name is methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168547347
Molecular FormulaC15H13BrN4O4
Molecular Weight393.20 g/mol
Exact Mass392.01
IUPAC Namemethyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c([N+](=O)[O-])cc(C)c(C)c1Br
InChIInChI=1S/C15H13BrN4O4/c1-7-4-10(20(22)23)13(11(16)8(7)2)19-6-9(5-17)12(18)14(19)15(21)24-3/h4,6H,18H2,1-3H3
InChIKeyVJSHQJMYMPOPLB-UHFFFAOYSA-N
XLogP3.01
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.01
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-1-(2-bromo-6-chloro-3,4-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168548869
methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546397
methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168547090
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
CID 168549762
methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168549900
methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061
methyl 3-amino-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
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-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 3-amino-4-cyano-1-(2-hydroxy-5-methyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168548907
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate (CID 168547347) is methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c([N+](=O)[O-])cc(C)c(C)c1Br.
What is the InChIKey of methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is VJSHQJMYMPOPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O4/c1-7-4-10(20(22)23)13(11(16)8(7)2)19-6-9(5-17)12(18)14(19)15(21)24-3/h4,6H,18H2,1-3H3.
What are the key properties of methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 393.20 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).