methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate

C15H16BrN3O2 — CID 6881372

IUPACmethyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C15H16BrN3O2/c1-10-8-12(9-17-18-15(20)21-3)11(2)19(10)14-6-4-13(16)5-7-14/h4-9H,1-3H3,(H,18,20)/b17-9+
InChIKeyWIYLXLNUBWUENR-RQZCQDPDSA-N
MW350.22 g/mol
LogP3.55
Rot. Bonds3

About methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate

methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate (PubChem CID 6881372) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
PubChem CID6881372
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Namemethyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C15H16BrN3O2/c1-10-8-12(9-17-18-15(20)21-3)11(2)19(10)14-6-4-13(16)5-7-14/h4-9H,1-3H3,(H,18,20)/b17-9+
InChIKeyWIYLXLNUBWUENR-RQZCQDPDSA-N
XLogP3.55
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate (CID 6881372) is methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate is COC(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
The InChIKey is WIYLXLNUBWUENR-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-10-8-12(9-17-18-15(20)21-3)11(2)19(10)14-6-4-13(16)5-7-14/h4-9H,1-3H3,(H,18,20)/b17-9+.
What are the key properties of methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate?
methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate has a molecular weight of 350.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate is sourced from PubChem (CID 6881372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).