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

C14H11BrN4O5 — CID 168546397

IUPACmethyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Br)cc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN4O5/c1-23-8-3-9(15)12(10(4-8)19(21)22)18-6-7(5-16)11(17)13(18)14(20)24-2/h3-4,6H,17H2,1-2H3
InChIKeyMNILTJFLOYMJMR-UHFFFAOYSA-N
MW395.17 g/mol
LogP2.40
Rot. Bonds4

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

methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168546397) has the molecular formula C14H11BrN4O5 and a molecular weight of 395.17 g/mol. Its IUPAC name is methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168546397
Molecular FormulaC14H11BrN4O5
Molecular Weight395.17 g/mol
Exact Mass393.99
IUPAC Namemethyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c(Br)cc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN4O5/c1-23-8-3-9(15)12(10(4-8)19(21)22)18-6-7(5-16)11(17)13(18)14(20)24-2/h3-4,6H,17H2,1-2H3
InChIKeyMNILTJFLOYMJMR-UHFFFAOYSA-N
XLogP2.40
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
CID 168549762
methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547347
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-(2,4-dibromo-6-fluorophenyl)pyrrole-2-carboxylate
CID 168511788
methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168547090
methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061
methyl 3-amino-1-(2-bromo-4-tert-butyl-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168548153
methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168545686
methyl 3-amino-1-(4-bromo-2,6-dichlorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545635
methyl 3-amino-1-(4-bromo-2,6-diiodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547159

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate (CID 168546397) is methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c(Br)cc(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is MNILTJFLOYMJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O5/c1-23-8-3-9(15)12(10(4-8)19(21)22)18-6-7(5-16)11(17)13(18)14(20)24-2/h3-4,6H,17H2,1-2H3.
What are the key properties of methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 395.17 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).