methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate

C14H13N3O2 — CID 750199

IUPACmethyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C14H13N3O2/c1-9-11(8-15)12(16)13(14(18)19-2)17(9)10-6-4-3-5-7-10/h3-7H,16H2,1-2H3
InChIKeyKCYICFDDYXJKFK-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.03
Rot. Bonds2

About methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate

methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate (PubChem CID 750199) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate
PubChem CID750199
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C14H13N3O2/c1-9-11(8-15)12(16)13(14(18)19-2)17(9)10-6-4-3-5-7-10/h3-7H,16H2,1-2H3
InChIKeyKCYICFDDYXJKFK-UHFFFAOYSA-N
XLogP2.03
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate (CID 750199) is methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)c(C)n1-c1ccccc1.
What is the InChIKey of methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate?
The InChIKey is KCYICFDDYXJKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-11(8-15)12(16)13(14(18)19-2)17(9)10-6-4-3-5-7-10/h3-7H,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate?
methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-methyl-1-phenylpyrrole-2-carboxylate is sourced from PubChem (CID 750199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).