1-bromo-1-(1H-pyrrol-2-yl)propan-2-one

C7H8BrNO — CID 116859787

IUPAC1-bromo-1-(1H-pyrrol-2-yl)propan-2-one
SMILESCC(=O)C(Br)c1ccc[nH]1
InChIInChI=1S/C7H8BrNO/c1-5(10)7(8)6-3-2-4-9-6/h2-4,7,9H,1H3
InChIKeyWKSDEOIRVNMRFG-UHFFFAOYSA-N
MW202.05 g/mol
LogP2.04
Rot. Bonds2

About 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one

1-bromo-1-(1H-pyrrol-2-yl)propan-2-one (PubChem CID 116859787) has the molecular formula C7H8BrNO and a molecular weight of 202.05 g/mol. Its IUPAC name is 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(1H-pyrrol-2-yl)propan-2-one
PubChem CID116859787
Molecular FormulaC7H8BrNO
Molecular Weight202.05 g/mol
Exact Mass200.98
IUPAC Name1-bromo-1-(1H-pyrrol-2-yl)propan-2-one
SMILESCC(=O)C(Br)c1ccc[nH]1
InChIInChI=1S/C7H8BrNO/c1-5(10)7(8)6-3-2-4-9-6/h2-4,7,9H,1H3
InChIKeyWKSDEOIRVNMRFG-UHFFFAOYSA-N
XLogP2.04
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.05
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-bis(1H-pyrrol-2-yl)butan-2-one
CID 56629782
methyl 2-hydroxy-2-(1H-pyrrol-2-yl)acetate
CID 83528987
(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetic acid
CID 170443504
2-amino-N,N-dimethyl-2-(1H-pyrrol-2-yl)acetamide
CID 116850119
methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171865398
1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
CID 174516218
2-(1-iodoethyl)-1H-pyrrole
CID 152827752
(1S)-1-(1H-pyrrol-2-yl)propan-1-ol
CID 78962664
diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
CID 86039346
1,1-dimethyl-3-[1-(1H-pyrrol-2-yl)ethyl]urea
CID 130621343
methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate
CID 71477654
2-[(Z)-3-(1H-pyrrol-2-yl)but-2-en-2-yl]-1H-pyrrole
CID 132819412

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one?
The IUPAC name of 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one (CID 116859787) is 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one?
The canonical SMILES for 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one is CC(=O)C(Br)c1ccc[nH]1.
What is the InChIKey of 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one?
The InChIKey is WKSDEOIRVNMRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO/c1-5(10)7(8)6-3-2-4-9-6/h2-4,7,9H,1H3.
What are the key properties of 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one?
1-bromo-1-(1H-pyrrol-2-yl)propan-2-one has a molecular weight of 202.05 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(1H-pyrrol-2-yl)propan-2-one is sourced from PubChem (CID 116859787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).