1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one

C14H16N2O5 — CID 18650395

IUPAC1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1c2cc([N+](=O)[O-])ccc2OCC[C@@H]1O
InChIInChI=1S/C14H16N2O5/c17-11-5-7-21-12-4-3-9(16(19)20)8-10(12)14(11)15-6-1-2-13(15)18/h3-4,8,11,14,17H,1-2,5-7H2/t11-,14-/m0/s1
InChIKeyGWXYIQGIJHGUAZ-FZMZJTMJSA-N
MW292.29 g/mol
LogP1.40
Rot. Bonds2

About 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one

1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one (PubChem CID 18650395) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
PubChem CID18650395
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1c2cc([N+](=O)[O-])ccc2OCC[C@@H]1O
InChIInChI=1S/C14H16N2O5/c17-11-5-7-21-12-4-3-9(16(19)20)8-10(12)14(11)15-6-1-2-13(15)18/h3-4,8,11,14,17H,1-2,5-7H2/t11-,14-/m0/s1
InChIKeyGWXYIQGIJHGUAZ-FZMZJTMJSA-N
XLogP1.40
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
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'}

Analyze 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one (CID 18650395) is 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one is O=C1CCCN1[C@H]1c2cc([N+](=O)[O-])ccc2OCC[C@@H]1O.
What is the InChIKey of 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one?
The InChIKey is GWXYIQGIJHGUAZ-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H16N2O5/c17-11-5-7-21-12-4-3-9(16(19)20)8-10(12)14(11)15-6-1-2-13(15)18/h3-4,8,11,14,17H,1-2,5-7H2/t11-,14-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one?
1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one has a molecular weight of 292.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 18650395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).