2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C12H12BrNO2S — CID 103979624

IUPAC2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C12H12BrNO2S/c13-7-4-8(17-6-7)5-14-11(15)9-2-1-3-10(9)12(14)16/h4,6,9-10H,1-3,5H2
InChIKeyLZRWCXVLNFAWMN-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.80
Rot. Bonds2

About 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103979624) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103979624
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1Cc1cc(Br)cs1
InChIInChI=1S/C12H12BrNO2S/c13-7-4-8(17-6-7)5-14-11(15)9-2-1-3-10(9)12(14)16/h4,6,9-10H,1-3,5H2
InChIKeyLZRWCXVLNFAWMN-UHFFFAOYSA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromothiophen-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689780
2-[(5-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979625
2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512373
3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-methylpiperidine
CID 130757002
3-bromo-1-[(4-bromothiophen-2-yl)methyl]-2,2-dimethylpyrrolidine
CID 130831781
2-[8-[(4-bromothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79605621
1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
CID 45156056
2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512369
2-[(2-hydroxyphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114332832
1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione
CID 64882750
(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
[(3R)-1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 30842680

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103979624) is 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is O=C1C2CCCC2C(=O)N1Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is LZRWCXVLNFAWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c13-7-4-8(17-6-7)5-14-11(15)9-2-1-3-10(9)12(14)16/h4,6,9-10H,1-3,5H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 314.20 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103979624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).