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

C13H9ClN4O4 — CID 168545761

IUPACmethyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H9ClN4O4/c1-22-13(19)12-11(16)7(5-15)6-17(12)8-2-3-10(18(20)21)9(14)4-8/h2-4,6H,16H2,1H3
InChIKeyMWQOWRQMXSYKMN-UHFFFAOYSA-N
MW320.69 g/mol
LogP2.28
Rot. Bonds3

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

methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168545761) has the molecular formula C13H9ClN4O4 and a molecular weight of 320.69 g/mol. Its IUPAC name is methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168545761
Molecular FormulaC13H9ClN4O4
Molecular Weight320.69 g/mol
Exact Mass320.03
IUPAC Namemethyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H9ClN4O4/c1-22-13(19)12-11(16)7(5-15)6-17(12)8-2-3-10(18(20)21)9(14)4-8/h2-4,6H,16H2,1H3
InChIKeyMWQOWRQMXSYKMN-UHFFFAOYSA-N
XLogP2.28
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 52.28
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-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547198
methyl 3-amino-1-(3-bromo-4-methyl-5-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168549900
methyl 3-amino-4-cyano-1-(2,6-dimethyl-3-nitrophenyl)pyrrole-2-carboxylate
CID 168547090
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3,5-dinitrobenzoic acid
CID 168549762
methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547714
methyl 3-amino-4-cyano-1-(2-fluoro-3-methyl-6-nitrophenyl)pyrrole-2-carboxylate
CID 168547061
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547504
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate (CID 168545761) is methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is MWQOWRQMXSYKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O4/c1-22-13(19)12-11(16)7(5-15)6-17(12)8-2-3-10(18(20)21)9(14)4-8/h2-4,6H,16H2,1H3.
What are the key properties of methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 320.69 g/mol, XLogP of 2.28, 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-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168545761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).