4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole

C12H14BrN — CID 84737773

IUPAC4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole
SMILESBrc1cccc2c1CN(CC1CC1)C2
InChIInChI=1S/C12H14BrN/c13-12-3-1-2-10-7-14(8-11(10)12)6-9-4-5-9/h1-3,9H,4-8H2
InChIKeyRBPSRONGSOMWMN-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.17
Rot. Bonds2

About 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole

4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole (PubChem CID 84737773) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole
PubChem CID84737773
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole
SMILESBrc1cccc2c1CN(CC1CC1)C2
InChIInChI=1S/C12H14BrN/c13-12-3-1-2-10-7-14(8-11(10)12)6-9-4-5-9/h1-3,9H,4-8H2
InChIKeyRBPSRONGSOMWMN-UHFFFAOYSA-N
XLogP3.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole (CID 84737773) is 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole is Brc1cccc2c1CN(CC1CC1)C2.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole?
The InChIKey is RBPSRONGSOMWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-12-3-1-2-10-7-14(8-11(10)12)6-9-4-5-9/h1-3,9H,4-8H2.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole?
4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole has a molecular weight of 252.15 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-1,3-dihydroisoindole is sourced from PubChem (CID 84737773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).