1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one

C10H12BrNO — CID 79099398

IUPAC1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one
SMILESC=C(Br)Cn1ccc(C(=O)CC)c1
InChIInChI=1S/C10H12BrNO/c1-3-10(13)9-4-5-12(7-9)6-8(2)11/h4-5,7H,2-3,6H2,1H3
InChIKeyMONXLMIPYQNTEB-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.99
Rot. Bonds4

About 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one

1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one (PubChem CID 79099398) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one
PubChem CID79099398
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one
SMILESC=C(Br)Cn1ccc(C(=O)CC)c1
InChIInChI=1S/C10H12BrNO/c1-3-10(13)9-4-5-12(7-9)6-8(2)11/h4-5,7H,2-3,6H2,1H3
InChIKeyMONXLMIPYQNTEB-UHFFFAOYSA-N
XLogP2.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one (CID 79099398) is 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one is C=C(Br)Cn1ccc(C(=O)CC)c1.
What is the InChIKey of 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one?
The InChIKey is MONXLMIPYQNTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-3-10(13)9-4-5-12(7-9)6-8(2)11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one?
1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one has a molecular weight of 242.12 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79099398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).