(3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone

C9H8BrNOS — CID 130616054

IUPAC(3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(c1sccc1Br)N1CC=CC1
InChIInChI=1S/C9H8BrNOS/c10-7-3-6-13-8(7)9(12)11-4-1-2-5-11/h1-3,6H,4-5H2
InChIKeyPDBLFVBTLCBVAX-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.52
Rot. Bonds1

About (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone

(3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone (PubChem CID 130616054) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone
PubChem CID130616054
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name(3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone
SMILESO=C(c1sccc1Br)N1CC=CC1
InChIInChI=1S/C9H8BrNOS/c10-7-3-6-13-8(7)9(12)11-4-1-2-5-11/h1-3,6H,4-5H2
InChIKeyPDBLFVBTLCBVAX-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone (CID 130616054) is (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone is O=C(c1sccc1Br)N1CC=CC1.
What is the InChIKey of (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is PDBLFVBTLCBVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c10-7-3-6-13-8(7)9(12)11-4-1-2-5-11/h1-3,6H,4-5H2.
What are the key properties of (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone?
(3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 258.14 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)-(2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 130616054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).