[(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate

C13H14N2O6 — CID 139581187

IUPAC[(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1COc2c(cccc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C13H14N2O6/c1-7(21-8(2)16)10-6-20-12-9(13(17)14-10)4-3-5-11(12)15(18)19/h3-5,7,10H,6H2,1-2H3,(H,14,17)/t7-,10-/m0/s1
InChIKeyGQOUCCMQCRTBTJ-XVKPBYJWSA-N
MW294.26 g/mol
LogP1.04
Rot. Bonds3

About [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate

[(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate (PubChem CID 139581187) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate
PubChem CID139581187
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name[(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[C@@H]1COc2c(cccc2[N+](=O)[O-])C(=O)N1
InChIInChI=1S/C13H14N2O6/c1-7(21-8(2)16)10-6-20-12-9(13(17)14-10)4-3-5-11(12)15(18)19/h3-5,7,10H,6H2,1-2H3,(H,14,17)/t7-,10-/m0/s1
InChIKeyGQOUCCMQCRTBTJ-XVKPBYJWSA-N
XLogP1.04
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate with MolForge

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Related Compounds

(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 139581336
(2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10376769
(E)-N-methoxy-8-nitro-2,3-dihydrochromen-4-imine
CID 177390082
4-ethyl-9-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 121378947
(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
CID 174356582
(3S)-3-(3-bromopropa-1,2-dienyl)-9-nitro-2,3-dihydro-1,4-benzodioxepin-5-one
CID 46193061
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465
[acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate
CID 121219480
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate (CID 139581187) is [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate is CC(=O)O[C@@H](C)[C@@H]1COc2c(cccc2[N+](=O)[O-])C(=O)N1.
What is the InChIKey of [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate?
The InChIKey is GQOUCCMQCRTBTJ-XVKPBYJWSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-7(21-8(2)16)10-6-20-12-9(13(17)14-10)4-3-5-11(12)15(18)19/h3-5,7,10H,6H2,1-2H3,(H,14,17)/t7-,10-/m0/s1.
What are the key properties of [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate?
[(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate has a molecular weight of 294.26 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S)-9-nitro-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-3-yl]ethyl] acetate is sourced from PubChem (CID 139581187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).