2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride

C9H11ClN2O3 — CID 67553405

IUPAC2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride
SMILESCON1Cc2cccc([N+](=O)[O-])c2C1.Cl
InChIInChI=1S/C9H10N2O3.ClH/c1-14-10-5-7-3-2-4-9(11(12)13)8(7)6-10;/h2-4H,5-6H2,1H3;1H
InChIKeyVHYMYKOFCGWTHU-UHFFFAOYSA-N
MW230.65 g/mol
LogP1.89
Rot. Bonds2

About 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride

2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride (PubChem CID 67553405) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride.

Molecular Properties

Compound Name2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride
PubChem CID67553405
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride
SMILESCON1Cc2cccc([N+](=O)[O-])c2C1.Cl
InChIInChI=1S/C9H10N2O3.ClH/c1-14-10-5-7-3-2-4-9(11(12)13)8(7)6-10;/h2-4H,5-6H2,1H3;1H
InChIKeyVHYMYKOFCGWTHU-UHFFFAOYSA-N
XLogP1.89
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.89
H-Bond Donors ≤ 50
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

tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
methyl (2R)-4-nitro-2,3-dihydro-1H-indene-2-carboxylate
CID 95479919
6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one
CID 170549355
2-methyl-3-methylidene-7-nitro-1H-isoindole
CID 150199954
N-methyl-N-(2-nitrophenyl)-5,6,7,8-tetrahydronaphthalen-1-amine
CID 12042843
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
N-methoxy-4-nitro-2,3-dihydroinden-1-imine
CID 86623793
4-nitro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 22620551
2-methyl-4-nitro-1H-indene
CID 118331948
4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 140915258
5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133450332
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 35288166

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride?
The IUPAC name of 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride (CID 67553405) is 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride.
What is the SMILES notation for 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride?
The canonical SMILES for 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride is CON1Cc2cccc([N+](=O)[O-])c2C1.Cl.
What is the InChIKey of 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride?
The InChIKey is VHYMYKOFCGWTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3.ClH/c1-14-10-5-7-3-2-4-9(11(12)13)8(7)6-10;/h2-4H,5-6H2,1H3;1H.
What are the key properties of 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride?
2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride has a molecular weight of 230.65 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-1,3-dihydroisoindole;hydrochloride is sourced from PubChem (CID 67553405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).