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

C16H15NO2 — CID 122625900

IUPAC4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1N1Cc2ccccc2C1
InChIInChI=1S/C16H15NO2/c1-19-16-8-12(11-18)6-7-15(16)17-9-13-4-2-3-5-14(13)10-17/h2-8,11H,9-10H2,1H3
InChIKeyHZBWULLACPZQKD-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.03
Rot. Bonds3

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

4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde (PubChem CID 122625900) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde
PubChem CID122625900
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1N1Cc2ccccc2C1
InChIInChI=1S/C16H15NO2/c1-19-16-8-12(11-18)6-7-15(16)17-9-13-4-2-3-5-14(13)10-17/h2-8,11H,9-10H2,1H3
InChIKeyHZBWULLACPZQKD-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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Related Compounds

8-methoxy-3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carbaldehyde
CID 135242356
4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
CID 28537211
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
3-methoxy-4-(1,2,4-triazol-1-yl)benzaldehyde
CID 84671353
3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde
CID 168517187
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde
CID 807474
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 139058422
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
CID 7611783
3-methoxy-4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzaldehyde
CID 7894130
CID 130345281
CID 130345281
(5-formyl-2-methoxyphenoxy)boronic acid
CID 139979594

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde (CID 122625900) is 4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde is COc1cc(C=O)ccc1N1Cc2ccccc2C1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde?
The InChIKey is HZBWULLACPZQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-19-16-8-12(11-18)6-7-15(16)17-9-13-4-2-3-5-14(13)10-17/h2-8,11H,9-10H2,1H3.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-3-methoxybenzaldehyde?
4-(1,3-dihydroisoindol-2-yl)-3-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)-3-methoxybenzaldehyde is sourced from PubChem (CID 122625900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).