2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole

C14H12BrN — CID 87162299

IUPAC2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole
SMILESCC1=CC2C(=C1)C=C(Br)N2c1ccccc1
InChIInChI=1S/C14H12BrN/c1-10-7-11-9-14(15)16(13(11)8-10)12-5-3-2-4-6-12/h2-9,13H,1H3
InChIKeyRCQJQSWXZXNMTI-UHFFFAOYSA-N
MW274.16 g/mol
LogP4.00
Rot. Bonds1

About 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole

2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole (PubChem CID 87162299) has the molecular formula C14H12BrN and a molecular weight of 274.16 g/mol. Its IUPAC name is 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole.

Molecular Properties

Compound Name2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole
PubChem CID87162299
Molecular FormulaC14H12BrN
Molecular Weight274.16 g/mol
Exact Mass273.02
IUPAC Name2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole
SMILESCC1=CC2C(=C1)C=C(Br)N2c1ccccc1
InChIInChI=1S/C14H12BrN/c1-10-7-11-9-14(15)16(13(11)8-10)12-5-3-2-4-6-12/h2-9,13H,1H3
InChIKeyRCQJQSWXZXNMTI-UHFFFAOYSA-N
XLogP4.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-methyl-1-phenyl-3,6a-dihydrocyclopenta[b]pyrrol-3-ide;zirconium(4+);trichloride
CID 173020383
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CID 126693775
2,6-dimethyl-4-phenyl-3aH-indene
CID 23399065
2-methyl-1,4-diphenyl-2H-pyrrol-5-one
CID 174901051
benzene;1,2-xylene
CID 161464493
3,5-dimethyl-4-phenyl-1,5-dihydro-1,2,4-triazole;ethane
CID 144668209
1-fluoro-3-methyl-5-phenylcyclohexa-1,3-diene
CID 163813162
2-phenyl-1,3,2-dithiazole
CID 90302713
(2,4-dimethylcyclopenta-2,4-dien-1-yl)-phenylsilane
CID 174668523
5-bromo-4-hydroxy-2-methyl-1-phenyl-2,3-dihydropyridin-6-one
CID 54680535
3-bromo-4-methoxy-1,2-diphenyl-2H-pyrrol-5-one
CID 14790403
4-phenyl-5-propan-2-yl-1,2,4-triazolidin-3-one
CID 19080100

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole?
The IUPAC name of 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole (CID 87162299) is 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole.
What is the SMILES notation for 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole?
The canonical SMILES for 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole is CC1=CC2C(=C1)C=C(Br)N2c1ccccc1.
What is the InChIKey of 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole?
The InChIKey is RCQJQSWXZXNMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN/c1-10-7-11-9-14(15)16(13(11)8-10)12-5-3-2-4-6-12/h2-9,13H,1H3.
What are the key properties of 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole?
2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole has a molecular weight of 274.16 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-1-phenyl-6aH-cyclopenta[b]pyrrole is sourced from PubChem (CID 87162299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).