Bromo 1,3-dihydroisoindole-2-carboxylate

Name: Bromo 1,3-dihydroisoindole-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₈BrNO₂ — CID 175323334

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Bromo 1,3-dihydroisoindole-2-carboxylate
PubChem CID	175323334
Molecular Formula	C₉H₈BrNO₂
Molecular Weight	242.07 g/mol
Exact Mass	240.97
IUPAC Name	bromo 1,3-dihydroisoindole-2-carboxylate
SMILES	O=C(OBr)N1Cc2ccccc2C1
InChI	InChI=1S/C9H8BrNO2/c10-13-9(12)11-5-7-3-1-2-4-8(7)6-11/h1-4H,5-6H2
InChIKey	VNGLLNZCLUWPPD-UHFFFAOYSA-N
XLogP	2.45
TPSA	29.54 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.07
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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).

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Sources

PubChem CID 175323334 — identifiers, structure, computed properties (public domain)

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