5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride

C9H11ClN2O3 — CID 177238657

IUPAC5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
SMILESCOc1cc2c(cc1[N+](=O)[O-])CNC2.Cl
InChIInChI=1S/C9H10N2O3.ClH/c1-14-9-3-7-5-10-4-6(7)2-8(9)11(12)13;/h2-3,10H,4-5H2,1H3;1H
InChIKeyMDKFFFBMAOZNDM-UHFFFAOYSA-N
MW230.65 g/mol
LogP1.63
Rot. Bonds2

About 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride

5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride (PubChem CID 177238657) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride.

Molecular Properties

Compound Name5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
PubChem CID177238657
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
SMILESCOc1cc2c(cc1[N+](=O)[O-])CNC2.Cl
InChIInChI=1S/C9H10N2O3.ClH/c1-14-9-3-7-5-10-4-6(7)2-8(9)11(12)13;/h2-3,10H,4-5H2,1H3;1H
InChIKeyMDKFFFBMAOZNDM-UHFFFAOYSA-N
XLogP1.63
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.63
H-Bond Donors ≤ 51
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

(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
CID 67316649
5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole
CID 177239539
4-methoxy-5-nitrobenzene-1,2-diol
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4-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 57416165
7-methoxy-2-methyl-6-nitro-1H-isoquinoline
CID 138580919
7-methoxy-4,4-dimethyl-6-nitro-2,3-dihydro-1H-naphthalene
CID 10263473
(2S)-2-(4-methoxy-3-nitrophenyl)piperazine;hydrochloride
CID 171193664
3-methoxy-N-(2-methoxyethyl)-2-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 67264674
4-methoxy-5-nitro-1H-pyridin-2-one
CID 26370134

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride?
The IUPAC name of 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride (CID 177238657) is 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride.
What is the SMILES notation for 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride?
The canonical SMILES for 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride is COc1cc2c(cc1[N+](=O)[O-])CNC2.Cl.
What is the InChIKey of 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride?
The InChIKey is MDKFFFBMAOZNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3.ClH/c1-14-9-3-7-5-10-4-6(7)2-8(9)11(12)13;/h2-3,10H,4-5H2,1H3;1H.
What are the key properties of 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride?
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride has a molecular weight of 230.65 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride is sourced from PubChem (CID 177238657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).