1-(nitromethyl)-2,3-dihydro-1H-isoindole

C9H10N2O2 — CID 57309014

IUPAC1-(nitromethyl)-2,3-dihydro-1H-isoindole
SMILESO=[N+]([O-])CC1NCc2ccccc21
InChIInChI=1S/C9H10N2O2/c12-11(13)6-9-8-4-2-1-3-7(8)5-10-9/h1-4,9-10H,5-6H2
InChIKeyMMWOFLBVLGKFLU-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.11
Rot. Bonds2

About 1-(nitromethyl)-2,3-dihydro-1H-isoindole

1-(nitromethyl)-2,3-dihydro-1H-isoindole (PubChem CID 57309014) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-(nitromethyl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-(nitromethyl)-2,3-dihydro-1H-isoindole
PubChem CID57309014
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name1-(nitromethyl)-2,3-dihydro-1H-isoindole
SMILESO=[N+]([O-])CC1NCc2ccccc21
InChIInChI=1S/C9H10N2O2/c12-11(13)6-9-8-4-2-1-3-7(8)5-10-9/h1-4,9-10H,5-6H2
InChIKeyMMWOFLBVLGKFLU-UHFFFAOYSA-N
XLogP1.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(2,3-dihydro-1H-isoindol-1-yl)acetaldehyde
CID 89299506
2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]ethanol
CID 129390481
2-(2,3-dihydro-1H-isoindol-1-yl)ethanamine
CID 86111569
1-(2-ethylsulfonylethyl)-2,3-dihydro-1H-isoindole
CID 106731755
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
1-(2-ethylbutyl)-2,3-dihydro-1H-isoindole
CID 82924962
1-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-2,3-dihydro-1H-isoindole
CID 134966624
1-(2-propan-2-ylsulfonylethyl)-2,3-dihydro-1H-isoindole
CID 106731753
2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 115104686
1-[(3,5-dimethylphenyl)methyl]-2,3-dihydro-1H-isoindole
CID 65047103
1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol
CID 130515953
1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole
CID 115105193

Frequently Asked Questions

What is the IUPAC name of 1-(nitromethyl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-(nitromethyl)-2,3-dihydro-1H-isoindole (CID 57309014) is 1-(nitromethyl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-(nitromethyl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-(nitromethyl)-2,3-dihydro-1H-isoindole is O=[N+]([O-])CC1NCc2ccccc21.
What is the InChIKey of 1-(nitromethyl)-2,3-dihydro-1H-isoindole?
The InChIKey is MMWOFLBVLGKFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-11(13)6-9-8-4-2-1-3-7(8)5-10-9/h1-4,9-10H,5-6H2.
What are the key properties of 1-(nitromethyl)-2,3-dihydro-1H-isoindole?
1-(nitromethyl)-2,3-dihydro-1H-isoindole has a molecular weight of 178.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(nitromethyl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 57309014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).