methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate

C14H15ClN2O2 — CID 79415520

IUPACmethyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cccc(Cl)c2C)[nH]1
InChIInChI=1S/C14H15ClN2O2/c1-9-11(15)4-3-5-12(9)16-8-10-6-7-13(17-10)14(18)19-2/h3-7,16-17H,8H2,1-2H3
InChIKeyHWYYPKRCNUCTHD-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.38
Rot. Bonds4

About methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415520) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415520
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Namemethyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cccc(Cl)c2C)[nH]1
InChIInChI=1S/C14H15ClN2O2/c1-9-11(15)4-3-5-12(9)16-8-10-6-7-13(17-10)14(18)19-2/h3-7,16-17H,8H2,1-2H3
InChIKeyHWYYPKRCNUCTHD-UHFFFAOYSA-N
XLogP3.38
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate (CID 79415520) is methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2cccc(Cl)c2C)[nH]1.
What is the InChIKey of methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is HWYYPKRCNUCTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-9-11(15)4-3-5-12(9)16-8-10-6-7-13(17-10)14(18)19-2/h3-7,16-17H,8H2,1-2H3.
What are the key properties of methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-2-methylanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).