4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde

C16H15NO2 — CID 806545

IUPAC4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde
SMILESCOc1cc(N2Cc3ccccc3C2)ccc1C=O
InChIInChI=1S/C16H15NO2/c1-19-16-8-15(7-6-14(16)11-18)17-9-12-4-2-3-5-13(12)10-17/h2-8,11H,9-10H2,1H3
InChIKeyRWIGWDSWXVRXBV-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.03
Rot. Bonds3

About 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde

4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde (PubChem CID 806545) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde
PubChem CID806545
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde
SMILESCOc1cc(N2Cc3ccccc3C2)ccc1C=O
InChIInChI=1S/C16H15NO2/c1-19-16-8-15(7-6-14(16)11-18)17-9-12-4-2-3-5-13(12)10-17/h2-8,11H,9-10H2,1H3
InChIKeyRWIGWDSWXVRXBV-UHFFFAOYSA-N
XLogP3.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde (CID 806545) is 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde is COc1cc(N2Cc3ccccc3C2)ccc1C=O.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde?
The InChIKey is RWIGWDSWXVRXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-19-16-8-15(7-6-14(16)11-18)17-9-12-4-2-3-5-13(12)10-17/h2-8,11H,9-10H2,1H3.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde?
4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde has a molecular weight of 253.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-2-methoxybenzaldehyde is sourced from PubChem (CID 806545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).