(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate

C13H14N2O2 — CID 117213642

IUPAC(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate
SMILESCc1cccc(OC(=O)c2ccn(C)c2N)c1
InChIInChI=1S/C13H14N2O2/c1-9-4-3-5-10(8-9)17-13(16)11-6-7-15(2)12(11)14/h3-8H,14H2,1-2H3
InChIKeyNBVULCRZJKWJNV-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.13
Rot. Bonds2

About (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate

(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate (PubChem CID 117213642) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate
PubChem CID117213642
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate
SMILESCc1cccc(OC(=O)c2ccn(C)c2N)c1
InChIInChI=1S/C13H14N2O2/c1-9-4-3-5-10(8-9)17-13(16)11-6-7-15(2)12(11)14/h3-8H,14H2,1-2H3
InChIKeyNBVULCRZJKWJNV-UHFFFAOYSA-N
XLogP2.13
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl) 6-aminopyridine-2-carboxylate
CID 117212817
(3-methylphenyl) 4-amino-1,2-oxazole-5-carboxylate
CID 117218660
(3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
CID 117213848
(3-methylphenyl) 2-benzoylbenzoate
CID 102060854
bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747872
(3-methylphenyl) 3-aminopropanoate
CID 82111471
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
(3-methylphenyl) 4-methylsulfonylbenzoate
CID 26097547
(3-methylphenyl) 2,4,5-trifluoro-3-methoxybenzoate
CID 91730444
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
(3-methylphenyl) 5-methylthiophene-2-carboxylate
CID 129259656

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate?
The IUPAC name of (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate (CID 117213642) is (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate?
The canonical SMILES for (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate is Cc1cccc(OC(=O)c2ccn(C)c2N)c1.
What is the InChIKey of (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate?
The InChIKey is NBVULCRZJKWJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-4-3-5-10(8-9)17-13(16)11-6-7-15(2)12(11)14/h3-8H,14H2,1-2H3.
What are the key properties of (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate?
(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 117213642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).