(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C11H12N2O5 — CID 139581336

IUPAC(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESC[C@H](O)[C@@H]1COc2c(cccc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C11H12N2O5/c1-6(14)8-5-18-10-7(11(15)12-8)3-2-4-9(10)13(16)17/h2-4,6,8,14H,5H2,1H3,(H,12,15)/t6-,8-/m0/s1
InChIKeyCJAYSJARXOEGJW-XPUUQOCRSA-N
MW252.23 g/mol
LogP0.47
Rot. Bonds2

About (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one

(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 139581336) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID139581336
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESC[C@H](O)[C@@H]1COc2c(cccc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C11H12N2O5/c1-6(14)8-5-18-10-7(11(15)12-8)3-2-4-9(10)13(16)17/h2-4,6,8,14H,5H2,1H3,(H,12,15)/t6-,8-/m0/s1
InChIKeyCJAYSJARXOEGJW-XPUUQOCRSA-N
XLogP0.47
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.47
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 (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 139581336) is (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one is C[C@H](O)[C@@H]1COc2c(cccc2[N+](=O)[O-])C(=O)N1.
What is the InChIKey of (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is CJAYSJARXOEGJW-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-6(14)8-5-18-10-7(11(15)12-8)3-2-4-9(10)13(16)17/h2-4,6,8,14H,5H2,1H3,(H,12,15)/t6-,8-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 252.23 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 139581336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).