methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate

C14H13N3O2 — CID 114649973

IUPACmethyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate
SMILESCOC(=O)c1cc(-n2cccc2C#N)cc(C)c1N
InChIInChI=1S/C14H13N3O2/c1-9-6-11(17-5-3-4-10(17)8-15)7-12(13(9)16)14(18)19-2/h3-7H,16H2,1-2H3
InChIKeyLDBKRDMJHWECHK-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.03
Rot. Bonds2

About methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate

methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate (PubChem CID 114649973) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate
PubChem CID114649973
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate
SMILESCOC(=O)c1cc(-n2cccc2C#N)cc(C)c1N
InChIInChI=1S/C14H13N3O2/c1-9-6-11(17-5-3-4-10(17)8-15)7-12(13(9)16)14(18)19-2/h3-7H,16H2,1-2H3
InChIKeyLDBKRDMJHWECHK-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

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
1-(4-methylphenyl)pyrrole-2-carbonitrile
CID 2797715
methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate
CID 82882452
methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate
CID 114653271
methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate
CID 103505146
5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide
CID 18945260
1-(3-amino-5-fluorophenyl)pyrrole-2-carbonitrile
CID 114649862
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate
CID 103415274
methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate
CID 112624056
methyl 2-amino-5-(4,5-dicyanoimidazol-1-yl)benzoate
CID 115944894

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate?
The IUPAC name of methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate (CID 114649973) is methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate.
What is the SMILES notation for methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate?
The canonical SMILES for methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate is COC(=O)c1cc(-n2cccc2C#N)cc(C)c1N.
What is the InChIKey of methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate?
The InChIKey is LDBKRDMJHWECHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9-6-11(17-5-3-4-10(17)8-15)7-12(13(9)16)14(18)19-2/h3-7H,16H2,1-2H3.
What are the key properties of methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate?
methyl 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate 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 2-amino-5-(2-cyanopyrrol-1-yl)-3-methylbenzoate is sourced from PubChem (CID 114649973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).