(5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone

C9H7BrN2O — CID 96590395

IUPAC(5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)c1ccc(Br)[nH]1
InChIInChI=1S/C9H7BrN2O/c10-8-2-1-7(12-8)9(13)6-3-4-11-5-6/h1-5,11-12H
InChIKeySIWBPXUDUZLCNA-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.34
Rot. Bonds2

About (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone

(5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone (PubChem CID 96590395) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name(5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone
PubChem CID96590395
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name(5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)c1ccc(Br)[nH]1
InChIInChI=1S/C9H7BrN2O/c10-8-2-1-7(12-8)9(13)6-3-4-11-5-6/h1-5,11-12H
InChIKeySIWBPXUDUZLCNA-UHFFFAOYSA-N
XLogP2.34
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone?
The IUPAC name of (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone (CID 96590395) is (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)c1ccc(Br)[nH]1.
What is the InChIKey of (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone?
The InChIKey is SIWBPXUDUZLCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c10-8-2-1-7(12-8)9(13)6-3-4-11-5-6/h1-5,11-12H.
What are the key properties of (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone?
(5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone has a molecular weight of 239.07 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrrol-2-yl)-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 96590395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).