3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate

C18H17N3O4 — CID 58727319

IUPAC3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate
SMILESO=C(OCCCNC1=NCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4/c22-18(13-6-3-7-15(11-13)21(23)24)25-10-4-9-19-17-16-8-2-1-5-14(16)12-20-17/h1-3,5-8,11H,4,9-10,12H2,(H,19,20)
InChIKeyWGZWMVWMJZUPQK-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.69
Rot. Bonds6

About 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate

3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate (PubChem CID 58727319) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate.

Molecular Properties

Compound Name3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate
PubChem CID58727319
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate
SMILESO=C(OCCCNC1=NCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O4/c22-18(13-6-3-7-15(11-13)21(23)24)25-10-4-9-19-17-16-8-2-1-5-14(16)12-20-17/h1-3,5-8,11H,4,9-10,12H2,(H,19,20)
InChIKeyWGZWMVWMJZUPQK-UHFFFAOYSA-N
XLogP2.69
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3H-isoindol-1-ylamino)propyl 4-bromobenzoate
CID 58726935
2-(3H-isoindol-1-ylamino)ethyl 3-methyl-4-nitrobenzoate
CID 58727280
3-(3H-isoindol-1-ylamino)propyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 58727010
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
3-methylbutyl 3-nitrobenzoate
CID 14027693
benzamidomethyl 3-nitrobenzoate
CID 4614557
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
3-(3H-isoindol-1-ylamino)propyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 58727058
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
CID 10736572

Frequently Asked Questions

What is the IUPAC name of 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate?
The IUPAC name of 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate (CID 58727319) is 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate.
What is the SMILES notation for 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate?
The canonical SMILES for 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate is O=C(OCCCNC1=NCc2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate?
The InChIKey is WGZWMVWMJZUPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-18(13-6-3-7-15(11-13)21(23)24)25-10-4-9-19-17-16-8-2-1-5-14(16)12-20-17/h1-3,5-8,11H,4,9-10,12H2,(H,19,20).
What are the key properties of 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate?
3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate has a molecular weight of 339.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-isoindol-1-ylamino)propyl 3-nitrobenzoate is sourced from PubChem (CID 58727319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).