(3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde

C11H13NO2 — CID 174642930

IUPAC(3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESC[C@H]1c2cccc(O)c2C(C=O)N1C
InChIInChI=1S/C11H13NO2/c1-7-8-4-3-5-10(14)11(8)9(6-13)12(7)2/h3-7,9,14H,1-2H3/t7-,9?/m0/s1
InChIKeyPKHDVXQTSCWOIB-JAVCKPHESA-N
MW191.23 g/mol
LogP1.64
Rot. Bonds1

About (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde

(3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174642930) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name(3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174642930
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESC[C@H]1c2cccc(O)c2C(C=O)N1C
InChIInChI=1S/C11H13NO2/c1-7-8-4-3-5-10(14)11(8)9(6-13)12(7)2/h3-7,9,14H,1-2H3/t7-,9?/m0/s1
InChIKeyPKHDVXQTSCWOIB-JAVCKPHESA-N
XLogP1.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol
CID 13393907
4-hydroxy-2,3-dihydro-1H-indole-3-carbaldehyde
CID 117200365
(3R)-7-hydroxy-3-methyl-2-methylidene-3H-isoindol-2-ium-1-one
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pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-3,10-diol
CID 102091760
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4-hydroxy-9H-xanthene-9-carbaldehyde
CID 174562050
3-(2-hydroxyethyl)-4H-quinazoline-4-carbaldehyde
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5,6,7-trimethyl-5,7-dihydropyrrolo[3,4-b]pyridine
CID 59616840
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2,6-dihydroxybenzaldehyde;formaldehyde
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2-cyclopropyl-3-hydroxybenzaldehyde
CID 88956363

Frequently Asked Questions

What is the IUPAC name of (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde (CID 174642930) is (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde is C[C@H]1c2cccc(O)c2C(C=O)N1C.
What is the InChIKey of (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is PKHDVXQTSCWOIB-JAVCKPHESA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-8-4-3-5-10(14)11(8)9(6-13)12(7)2/h3-7,9,14H,1-2H3/t7-,9?/m0/s1.
What are the key properties of (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde?
(3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 191.23 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-hydroxy-2,3-dimethyl-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174642930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).