1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione

C12H8BrNO2 — CID 59772668

IUPAC1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(Br)c1)c1cc[nH]c1
InChIInChI=1S/C12H8BrNO2/c13-10-3-1-2-8(6-10)11(15)12(16)9-4-5-14-7-9/h1-7,14H
InChIKeyBJSBVMJHBXJQPL-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.84
Rot. Bonds3

About 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione

1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione (PubChem CID 59772668) has the molecular formula C12H8BrNO2 and a molecular weight of 278.11 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione
PubChem CID59772668
Molecular FormulaC12H8BrNO2
Molecular Weight278.11 g/mol
Exact Mass276.97
IUPAC Name1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cccc(Br)c1)c1cc[nH]c1
InChIInChI=1S/C12H8BrNO2/c13-10-3-1-2-8(6-10)11(15)12(16)9-4-5-14-7-9/h1-7,14H
InChIKeyBJSBVMJHBXJQPL-UHFFFAOYSA-N
XLogP2.84
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-benzoyl-3-bromobenzamide
CID 118577200
2-oxo-2-(1H-pyrrol-3-yl)acetamide
CID 22722169
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
3-bromobenzoic acid;ethane
CID 143530590
1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione
CID 86621740
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
3-bromo-N-sulfanylidenebenzamide
CID 58039708
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)-2,2-dichloroethanone
CID 15937137

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione (CID 59772668) is 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione is O=C(C(=O)c1cccc(Br)c1)c1cc[nH]c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione?
The InChIKey is BJSBVMJHBXJQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2/c13-10-3-1-2-8(6-10)11(15)12(16)9-4-5-14-7-9/h1-7,14H.
What are the key properties of 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione?
1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione has a molecular weight of 278.11 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 59772668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).