4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide

C12H17BrN2O3 — CID 61248178

IUPAC4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide
SMILESCOC(CNC(=O)c1cc(Br)cn1C1CC1)OC
InChIInChI=1S/C12H17BrN2O3/c1-17-11(18-2)6-14-12(16)10-5-8(13)7-15(10)9-3-4-9/h5,7,9,11H,3-4,6H2,1-2H3,(H,14,16)
InChIKeySDIMMYZCMGOSGN-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.93
Rot. Bonds6

About 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide

4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide (PubChem CID 61248178) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide
PubChem CID61248178
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide
SMILESCOC(CNC(=O)c1cc(Br)cn1C1CC1)OC
InChIInChI=1S/C12H17BrN2O3/c1-17-11(18-2)6-14-12(16)10-5-8(13)7-15(10)9-3-4-9/h5,7,9,11H,3-4,6H2,1-2H3,(H,14,16)
InChIKeySDIMMYZCMGOSGN-UHFFFAOYSA-N
XLogP1.93
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide (CID 61248178) is 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide is COC(CNC(=O)c1cc(Br)cn1C1CC1)OC.
What is the InChIKey of 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide?
The InChIKey is SDIMMYZCMGOSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-17-11(18-2)6-14-12(16)10-5-8(13)7-15(10)9-3-4-9/h5,7,9,11H,3-4,6H2,1-2H3,(H,14,16).
What are the key properties of 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide?
4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide has a molecular weight of 317.18 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclopropyl-N-(2,2-dimethoxyethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 61248178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).