3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one

C14H15N3O5 — CID 145194144

IUPAC3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one
SMILESO=C1NCCCC[C@@H]1N1C(=O)c2cccc([N+](=O)[O-])c2C1O
InChIInChI=1S/C14H15N3O5/c18-12-10(5-1-2-7-15-12)16-13(19)8-4-3-6-9(17(21)22)11(8)14(16)20/h3-4,6,10,14,20H,1-2,5,7H2,(H,15,18)/t10-,14?/m0/s1
InChIKeyXYJJSGSWELSYRK-XLLULAGJSA-N
MW305.29 g/mol
LogP0.71
Rot. Bonds2

About 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one

3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one (PubChem CID 145194144) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one
PubChem CID145194144
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one
SMILESO=C1NCCCC[C@@H]1N1C(=O)c2cccc([N+](=O)[O-])c2C1O
InChIInChI=1S/C14H15N3O5/c18-12-10(5-1-2-7-15-12)16-13(19)8-4-3-6-9(17(21)22)11(8)14(16)20/h3-4,6,10,14,20H,1-2,5,7H2,(H,15,18)/t10-,14?/m0/s1
InChIKeyXYJJSGSWELSYRK-XLLULAGJSA-N
XLogP0.71
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one (CID 145194144) is 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one is O=C1NCCCC[C@@H]1N1C(=O)c2cccc([N+](=O)[O-])c2C1O.
What is the InChIKey of 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one?
The InChIKey is XYJJSGSWELSYRK-XLLULAGJSA-N. The full InChI is InChI=1S/C14H15N3O5/c18-12-10(5-1-2-7-15-12)16-13(19)8-4-3-6-9(17(21)22)11(8)14(16)20/h3-4,6,10,14,20H,1-2,5,7H2,(H,15,18)/t10-,14?/m0/s1.
What are the key properties of 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one?
3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one has a molecular weight of 305.29 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-2-[(3S)-2-oxoazepan-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 145194144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).