methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate

C14H12N2O3 — CID 138543419

IUPACmethyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccn(C)c3)oc2c1
InChIInChI=1S/C14H12N2O3/c1-16-6-5-10(8-16)13-15-11-4-3-9(14(17)18-2)7-12(11)19-13/h3-8H,1-2H3
InChIKeyOUUHJPHKSUKRJR-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.62
Rot. Bonds2

About methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate

methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate (PubChem CID 138543419) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate
PubChem CID138543419
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Namemethyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccn(C)c3)oc2c1
InChIInChI=1S/C14H12N2O3/c1-16-6-5-10(8-16)13-15-11-4-3-9(14(17)18-2)7-12(11)19-13/h3-8H,1-2H3
InChIKeyOUUHJPHKSUKRJR-UHFFFAOYSA-N
XLogP2.62
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
lithium;2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylic acid;methyl 2-(2-chloro-4-methoxyphenyl)-1,3-benzoxazole-6-carboxylate;hydroxide;hydrate
CID 158701950
2-hydroxy-1-[2-(4-methoxyphenyl)-1,3-benzoxazol-6-yl]ethanone
CID 149261528
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 4-(5-acetamido-6-amino-1,3-benzoxazol-2-yl)benzoate
CID 774869
methyl 4-([1,3]oxazolo[4,5-c]pyridin-2-yl)benzoate
CID 66864810
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate (CID 138543419) is methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate is COC(=O)c1ccc2nc(-c3ccn(C)c3)oc2c1.
What is the InChIKey of methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is OUUHJPHKSUKRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-16-6-5-10(8-16)13-15-11-4-3-9(14(17)18-2)7-12(11)19-13/h3-8H,1-2H3.
What are the key properties of methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate?
methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 138543419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).