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

C16H15BrN4O5 — CID 168546178

IUPACmethyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCCCOc1cc(-n2cc(C#N)c(N)c2C(=O)OC)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H15BrN4O5/c1-3-4-26-13-6-11(12(21(23)24)5-10(13)17)20-8-9(7-18)14(19)15(20)16(22)25-2/h5-6,8H,3-4,19H2,1-2H3
InChIKeySCGJJGIJWMIGEN-UHFFFAOYSA-N
MW423.22 g/mol
LogP3.18
Rot. Bonds6

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

methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168546178) has the molecular formula C16H15BrN4O5 and a molecular weight of 423.22 g/mol. Its IUPAC name is methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168546178
Molecular FormulaC16H15BrN4O5
Molecular Weight423.22 g/mol
Exact Mass422.02
IUPAC Namemethyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCCCOc1cc(-n2cc(C#N)c(N)c2C(=O)OC)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C16H15BrN4O5/c1-3-4-26-13-6-11(12(21(23)24)5-10(13)17)20-8-9(7-18)14(19)15(20)16(22)25-2/h5-6,8H,3-4,19H2,1-2H3
InChIKeySCGJJGIJWMIGEN-UHFFFAOYSA-N
XLogP3.18
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.22
LogP ≤ 53.18
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-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-(2-hydroxy-5-methyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168548907
methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168545686
methyl 3-amino-1-(2-bromo-3,4-dimethyl-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168547347
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
CID 168549762
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
methyl 3-amino-1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549650
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
methyl 3-amino-4-cyano-1-(2-fluoro-5-nitrophenyl)pyrrole-2-carboxylate
CID 168511770

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate (CID 168546178) is methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate is CCCOc1cc(-n2cc(C#N)c(N)c2C(=O)OC)c([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is SCGJJGIJWMIGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O5/c1-3-4-26-13-6-11(12(21(23)24)5-10(13)17)20-8-9(7-18)14(19)15(20)16(22)25-2/h5-6,8H,3-4,19H2,1-2H3.
What are the key properties of methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 423.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).