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

C16H15NO — CID 807474

IUPAC4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde
SMILESCc1cc(N2Cc3ccccc3C2)ccc1C=O
InChIInChI=1S/C16H15NO/c1-12-8-16(7-6-15(12)11-18)17-9-13-4-2-3-5-14(13)10-17/h2-8,11H,9-10H2,1H3
InChIKeyMNXZNQDPLSPRGP-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.33
Rot. Bonds2

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

4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde (PubChem CID 807474) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde
PubChem CID807474
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde
SMILESCc1cc(N2Cc3ccccc3C2)ccc1C=O
InChIInChI=1S/C16H15NO/c1-12-8-16(7-6-15(12)11-18)17-9-13-4-2-3-5-14(13)10-17/h2-8,11H,9-10H2,1H3
InChIKeyMNXZNQDPLSPRGP-UHFFFAOYSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylbenzaldehyde?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde (CID 807474) is 4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde is Cc1cc(N2Cc3ccccc3C2)ccc1C=O.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde?
The InChIKey is MNXZNQDPLSPRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-12-8-16(7-6-15(12)11-18)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)-2-methylbenzaldehyde?
4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde has a molecular weight of 237.30 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-2-methylbenzaldehyde is sourced from PubChem (CID 807474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).