methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate

C13H8N6O5 — CID 168549780

IUPACmethyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c([N+](=O)[O-])ccc2nonc12
InChIInChI=1S/C13H8N6O5/c1-23-13(20)12-9(15)6(4-14)5-18(12)11-8(19(21)22)3-2-7-10(11)17-24-16-7/h2-3,5H,15H2,1H3
InChIKeyJSMAMMMJXCBBFW-UHFFFAOYSA-N
MW328.24 g/mol
LogP1.16
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate (PubChem CID 168549780) has the molecular formula C13H8N6O5 and a molecular weight of 328.24 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate
PubChem CID168549780
Molecular FormulaC13H8N6O5
Molecular Weight328.24 g/mol
Exact Mass328.06
IUPAC Namemethyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1c([N+](=O)[O-])ccc2nonc12
InChIInChI=1S/C13H8N6O5/c1-23-13(20)12-9(15)6(4-14)5-18(12)11-8(19(21)22)3-2-7-10(11)17-24-16-7/h2-3,5H,15H2,1H3
InChIKeyJSMAMMMJXCBBFW-UHFFFAOYSA-N
XLogP1.16
TPSA163.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061
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-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-1-(2-bromo-4-methoxy-6-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546397
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
methyl 3-amino-4-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylate
CID 168548111
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-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

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate (CID 168549780) is methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1c([N+](=O)[O-])ccc2nonc12.
What is the InChIKey of methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate?
The InChIKey is JSMAMMMJXCBBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O5/c1-23-13(20)12-9(15)6(4-14)5-18(12)11-8(19(21)22)3-2-7-10(11)17-24-16-7/h2-3,5H,15H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate has a molecular weight of 328.24 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(5-nitro-2,1,3-benzoxadiazol-4-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168549780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).