[(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol

C9H10N2O3 — CID 131098139

IUPAC[(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol
SMILESO=[N+]([O-])c1cccc2c1[C@@H](CO)NC2
InChIInChI=1S/C9H10N2O3/c12-5-7-9-6(4-10-7)2-1-3-8(9)11(13)14/h1-3,7,10,12H,4-5H2/t7-/m1/s1
InChIKeySLBLCIMMMXWMFE-SSDOTTSWSA-N
MW194.19 g/mol
LogP0.73
Rot. Bonds2

About [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol

[(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol (PubChem CID 131098139) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol.

Molecular Properties

Compound Name[(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol
PubChem CID131098139
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name[(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol
SMILESO=[N+]([O-])c1cccc2c1[C@@H](CO)NC2
InChIInChI=1S/C9H10N2O3/c12-5-7-9-6(4-10-7)2-1-3-8(9)11(13)14/h1-3,7,10,12H,4-5H2/t7-/m1/s1
InChIKeySLBLCIMMMXWMFE-SSDOTTSWSA-N
XLogP0.73
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 10846656
(1R)-1-methyl-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130715072
(7-nitro-2,3-dihydro-1-benzofuran-2-yl)methanol
CID 11063317
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
1-(nitromethyl)-2,3-dihydro-1H-isoindole
CID 57309014
6-amino-4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;hydrochloride
CID 71432349
2-bromo-7-nitro-2,3-dihydro-1H-indole
CID 18519584
(5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
CID 83820748
2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 57426192
2-chloro-7-nitro-2,3-dihydro-1H-indole
CID 86253542
(1R,8R)-3-nitrotricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 98154020
(2-nitrophenyl)methanol
CID 11923

Frequently Asked Questions

What is the IUPAC name of [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol?
The IUPAC name of [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol (CID 131098139) is [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol.
What is the SMILES notation for [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol?
The canonical SMILES for [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol is O=[N+]([O-])c1cccc2c1[C@@H](CO)NC2.
What is the InChIKey of [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol?
The InChIKey is SLBLCIMMMXWMFE-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10N2O3/c12-5-7-9-6(4-10-7)2-1-3-8(9)11(13)14/h1-3,7,10,12H,4-5H2/t7-/m1/s1.
What are the key properties of [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol?
[(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol has a molecular weight of 194.19 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol is sourced from PubChem (CID 131098139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).