3-methoxy-7-nitro-3-propoxyisoindol-1-amine

C12H15N3O4 — CID 139696969

IUPAC3-methoxy-7-nitro-3-propoxyisoindol-1-amine
SMILESCCCOC1(OC)N=C(N)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C12H15N3O4/c1-3-7-19-12(18-2)8-5-4-6-9(15(16)17)10(8)11(13)14-12/h4-6H,3,7H2,1-2H3,(H2,13,14)
InChIKeyLUXJECIZJLHPPV-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.50
Rot. Bonds5

About 3-methoxy-7-nitro-3-propoxyisoindol-1-amine

3-methoxy-7-nitro-3-propoxyisoindol-1-amine (PubChem CID 139696969) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-methoxy-7-nitro-3-propoxyisoindol-1-amine.

Molecular Properties

Compound Name3-methoxy-7-nitro-3-propoxyisoindol-1-amine
PubChem CID139696969
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-methoxy-7-nitro-3-propoxyisoindol-1-amine
SMILESCCCOC1(OC)N=C(N)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C12H15N3O4/c1-3-7-19-12(18-2)8-5-4-6-9(15(16)17)10(8)11(13)14-12/h4-6H,3,7H2,1-2H3,(H2,13,14)
InChIKeyLUXJECIZJLHPPV-UHFFFAOYSA-N
XLogP1.50
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-nitro-3-propoxyisoindol-1-amine?
The IUPAC name of 3-methoxy-7-nitro-3-propoxyisoindol-1-amine (CID 139696969) is 3-methoxy-7-nitro-3-propoxyisoindol-1-amine.
What is the SMILES notation for 3-methoxy-7-nitro-3-propoxyisoindol-1-amine?
The canonical SMILES for 3-methoxy-7-nitro-3-propoxyisoindol-1-amine is CCCOC1(OC)N=C(N)c2c([N+](=O)[O-])cccc21.
What is the InChIKey of 3-methoxy-7-nitro-3-propoxyisoindol-1-amine?
The InChIKey is LUXJECIZJLHPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-7-19-12(18-2)8-5-4-6-9(15(16)17)10(8)11(13)14-12/h4-6H,3,7H2,1-2H3,(H2,13,14).
What are the key properties of 3-methoxy-7-nitro-3-propoxyisoindol-1-amine?
3-methoxy-7-nitro-3-propoxyisoindol-1-amine has a molecular weight of 265.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-nitro-3-propoxyisoindol-1-amine is sourced from PubChem (CID 139696969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).