methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate

C15H13N3O3 — CID 168550440

IUPACmethyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C(C)=O)c1
InChIInChI=1S/C15H13N3O3/c1-9(19)10-4-3-5-12(6-10)18-8-11(7-16)13(17)14(18)15(20)21-2/h3-6,8H,17H2,1-2H3
InChIKeyXNNJOPIDNREGAL-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.92
Rot. Bonds3

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

methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate (PubChem CID 168550440) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
PubChem CID168550440
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Namemethyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(C(C)=O)c1
InChIInChI=1S/C15H13N3O3/c1-9(19)10-4-3-5-12(6-10)18-8-11(7-16)13(17)14(18)15(20)21-2/h3-6,8H,17H2,1-2H3
InChIKeyXNNJOPIDNREGAL-UHFFFAOYSA-N
XLogP1.92
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[3-(diethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546892
methyl 3-amino-4-cyano-1-[3-[(2,6-dimethylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546550
methyl 3-amino-4-cyano-1-(2-phenylbenzotriazol-5-yl)pyrrole-2-carboxylate
CID 168550299
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-[3-(2-pyridin-4-ylethyl)phenyl]pyrrole-2-carboxylate
CID 168548193
methyl 3-amino-4-cyano-1-[3-[(4-phenoxyphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168550437
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
methyl 3-amino-4-cyano-1-[3-(pentanoylamino)phenyl]pyrrole-2-carboxylate
CID 168548620
methyl 3-amino-4-cyano-1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547668
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate (CID 168550440) is methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(C(C)=O)c1.
What is the InChIKey of methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
The InChIKey is XNNJOPIDNREGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9(19)10-4-3-5-12(6-10)18-8-11(7-16)13(17)14(18)15(20)21-2/h3-6,8H,17H2,1-2H3.
What are the key properties of methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate?
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168550440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).