methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate

C14H9F3N4O5 — CID 168545686

IUPACmethyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F3N4O5/c1-25-13(22)12-11(19)7(5-18)6-20(12)9-3-2-8(26-14(15,16)17)4-10(9)21(23)24/h2-4,6H,19H2,1H3
InChIKeyLGMOPYBHSQAGKX-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate (PubChem CID 168545686) has the molecular formula C14H9F3N4O5 and a molecular weight of 370.24 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
PubChem CID168545686
Molecular FormulaC14H9F3N4O5
Molecular Weight370.24 g/mol
Exact Mass370.05
IUPAC Namemethyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9F3N4O5/c1-25-13(22)12-11(19)7(5-18)6-20(12)9-3-2-8(26-14(15,16)17)4-10(9)21(23)24/h2-4,6H,19H2,1H3
InChIKeyLGMOPYBHSQAGKX-UHFFFAOYSA-N
XLogP2.52
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.52
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

2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-5-(trifluoromethoxy)benzoic acid
CID 168545984
methyl 3-amino-1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546196
methyl 3-amino-4-cyano-1-[4-cyano-2-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate
CID 168546362
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
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-4-cyano-1-[5-(difluoromethoxy)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168548046
methyl 3-amino-1-[2-bromo-4-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546118
methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546397
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547399

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate (CID 168545686) is methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is LGMOPYBHSQAGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O5/c1-25-13(22)12-11(19)7(5-18)6-20(12)9-3-2-8(26-14(15,16)17)4-10(9)21(23)24/h2-4,6H,19H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 370.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-nitro-4-(trifluoromethoxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168545686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).