methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate

C14H11BrN4O4 — CID 168549900

IUPACmethyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Br)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrN4O4/c1-7-10(15)3-9(4-11(7)19(21)22)18-6-8(5-16)12(17)13(18)14(20)23-2/h3-4,6H,17H2,1-2H3
InChIKeySIXYKVRIFGUWNY-UHFFFAOYSA-N
MW379.17 g/mol
LogP2.70
Rot. Bonds3

About methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168549900) has the molecular formula C14H11BrN4O4 and a molecular weight of 379.17 g/mol. Its IUPAC name is methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168549900
Molecular FormulaC14H11BrN4O4
Molecular Weight379.17 g/mol
Exact Mass378.00
IUPAC Namemethyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Br)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrN4O4/c1-7-10(15)3-9(4-11(7)19(21)22)18-6-8(5-16)12(17)13(18)14(20)23-2/h3-4,6H,17H2,1-2H3
InChIKeySIXYKVRIFGUWNY-UHFFFAOYSA-N
XLogP2.70
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 52.70
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-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547347
methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546397
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
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-4-cyano-1-(2-hydroxy-5-methyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168548907
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
[3-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-nitrophenyl]boronic acid
CID 168548363
methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168546178
methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate (CID 168549900) is methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(Br)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is SIXYKVRIFGUWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O4/c1-7-10(15)3-9(4-11(7)19(21)22)18-6-8(5-16)12(17)13(18)14(20)23-2/h3-4,6H,17H2,1-2H3.
What are the key properties of methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 379.17 g/mol, XLogP of 2.70, 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-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168549900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).