bromo 1,3-dihydroisoindole-2-carboxylate

C9H8BrNO2 — CID 175323334

IUPACbromo 1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OBr)N1Cc2ccccc2C1
InChIInChI=1S/C9H8BrNO2/c10-13-9(12)11-5-7-3-1-2-4-8(7)6-11/h1-4H,5-6H2
InChIKeyVNGLLNZCLUWPPD-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.45
Rot. Bonds

About bromo 1,3-dihydroisoindole-2-carboxylate

bromo 1,3-dihydroisoindole-2-carboxylate (PubChem CID 175323334) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is bromo 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namebromo 1,3-dihydroisoindole-2-carboxylate
PubChem CID175323334
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Namebromo 1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OBr)N1Cc2ccccc2C1
InChIInChI=1S/C9H8BrNO2/c10-13-9(12)11-5-7-3-1-2-4-8(7)6-11/h1-4H,5-6H2
InChIKeyVNGLLNZCLUWPPD-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

aminomethyl 1,3-dihydroisoindole-2-carboxylate
CID 154463636
1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate
CID 135376922
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
1-(1,3-dihydroisoindol-2-yl)-2-sulfanylpropan-1-one
CID 107028048
N-[(E)-but-2-en-2-yl]-1,3-dihydroisoindole-2-carboxamide
CID 138509690
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686

Frequently Asked Questions

What is the IUPAC name of bromo 1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of bromo 1,3-dihydroisoindole-2-carboxylate (CID 175323334) is bromo 1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for bromo 1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for bromo 1,3-dihydroisoindole-2-carboxylate is O=C(OBr)N1Cc2ccccc2C1.
What is the InChIKey of bromo 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VNGLLNZCLUWPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-13-9(12)11-5-7-3-1-2-4-8(7)6-11/h1-4H,5-6H2.
What are the key properties of bromo 1,3-dihydroisoindole-2-carboxylate?
bromo 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 242.07 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 175323334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).