(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C12H14N2O5 — CID 15430149

IUPAC(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCCC[C@H]1Oc2ccc([N+](=O)[O-])cc2NC(=O)[C@@H]1O
InChIInChI=1S/C12H14N2O5/c1-2-3-10-11(15)12(16)13-8-6-7(14(17)18)4-5-9(8)19-10/h4-6,10-11,15H,2-3H2,1H3,(H,13,16)/t10-,11-/m1/s1
InChIKeyVIVBUHIFVXFYHB-GHMZBOCLSA-N
MW266.25 g/mol
LogP1.46
Rot. Bonds3

About (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 15430149) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID15430149
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCCC[C@H]1Oc2ccc([N+](=O)[O-])cc2NC(=O)[C@@H]1O
InChIInChI=1S/C12H14N2O5/c1-2-3-10-11(15)12(16)13-8-6-7(14(17)18)4-5-9(8)19-10/h4-6,10-11,15H,2-3H2,1H3,(H,13,16)/t10-,11-/m1/s1
InChIKeyVIVBUHIFVXFYHB-GHMZBOCLSA-N
XLogP1.46
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.46
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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Related Compounds

(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one
CID 175096543
CID 70102641
CID 70102641
3-hydroxy-5-nitro-1,3-dihydroindol-2-one
CID 61361847
3-heptyl-5-nitro-1,3-dihydroindol-2-one
CID 106987083
2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
CID 22623059
1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one
CID 59058792
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 22667843
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 15430149) is (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CCC[C@H]1Oc2ccc([N+](=O)[O-])cc2NC(=O)[C@@H]1O.
What is the InChIKey of (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is VIVBUHIFVXFYHB-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-3-10-11(15)12(16)13-8-6-7(14(17)18)4-5-9(8)19-10/h4-6,10-11,15H,2-3H2,1H3,(H,13,16)/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 266.25 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 15430149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).