(1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate

C15H11BrN2O4 — CID 17402324

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate
SMILESCn1cc(Br)cc1C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11BrN2O4/c1-17-7-9(16)6-12(17)15(21)22-8-18-13(19)10-4-2-3-5-11(10)14(18)20/h2-7H,8H2,1H3
InChIKeyGWCJMIKDEVUWMO-UHFFFAOYSA-N
MW363.17 g/mol
LogP2.20
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate (PubChem CID 17402324) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate
PubChem CID17402324
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate
SMILESCn1cc(Br)cc1C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11BrN2O4/c1-17-7-9(16)6-12(17)15(21)22-8-18-13(19)10-4-2-3-5-11(10)14(18)20/h2-7H,8H2,1H3
InChIKeyGWCJMIKDEVUWMO-UHFFFAOYSA-N
XLogP2.20
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate (CID 17402324) is (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate is Cn1cc(Br)cc1C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate?
The InChIKey is GWCJMIKDEVUWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c1-17-7-9(16)6-12(17)15(21)22-8-18-13(19)10-4-2-3-5-11(10)14(18)20/h2-7H,8H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate has a molecular weight of 363.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 4-bromo-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 17402324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).