methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate

C13H14N2O2 — CID 91811947

IUPACmethyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2cccc(C)c2)c1N
InChIInChI=1S/C13H14N2O2/c1-8-4-3-5-9(6-8)10-7-15-12(11(10)14)13(16)17-2/h3-7,15H,14H2,1-2H3
InChIKeyPOIWXDZNIDHMBC-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.36
Rot. Bonds2

About methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate

methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 91811947) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate
PubChem CID91811947
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2cccc(C)c2)c1N
InChIInChI=1S/C13H14N2O2/c1-8-4-3-5-9(6-8)10-7-15-12(11(10)14)13(16)17-2/h3-7,15H,14H2,1-2H3
InChIKeyPOIWXDZNIDHMBC-UHFFFAOYSA-N
XLogP2.36
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate (CID 91811947) is methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2cccc(C)c2)c1N.
What is the InChIKey of methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is POIWXDZNIDHMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-4-3-5-9(6-8)10-7-15-12(11(10)14)13(16)17-2/h3-7,15H,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate?
methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3-methylphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 91811947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).