[2-(4-nitrophenyl)oxan-4-yl] carbonate

C12H12NO6- — CID 67007113

IUPAC[2-(4-nitrophenyl)oxan-4-yl] carbonate
SMILESO=C([O-])OC1CCOC(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H13NO6/c14-12(15)19-10-5-6-18-11(7-10)8-1-3-9(4-2-8)13(16)17/h1-4,10-11H,5-7H2,(H,14,15)/p-1
InChIKeyAIZPLMDBAXQSOY-UHFFFAOYSA-M
MW266.23 g/mol
LogP1.17
Rot. Bonds3

About [2-(4-nitrophenyl)oxan-4-yl] carbonate

[2-(4-nitrophenyl)oxan-4-yl] carbonate (PubChem CID 67007113) has the molecular formula C12H12NO6- and a molecular weight of 266.23 g/mol. Its IUPAC name is [2-(4-nitrophenyl)oxan-4-yl] carbonate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)oxan-4-yl] carbonate
PubChem CID67007113
Molecular FormulaC12H12NO6-
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name[2-(4-nitrophenyl)oxan-4-yl] carbonate
SMILESO=C([O-])OC1CCOC(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H13NO6/c14-12(15)19-10-5-6-18-11(7-10)8-1-3-9(4-2-8)13(16)17/h1-4,10-11H,5-7H2,(H,14,15)/p-1
InChIKeyAIZPLMDBAXQSOY-UHFFFAOYSA-M
XLogP1.17
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
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'}

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Related Compounds

(2S,4R)-4-fluoro-2-(4-nitrophenyl)oxane
CID 25058582
[(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate
CID 24770068
[(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate
CID 16735602
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
(3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran
CID 132917092
(3R)-oxolan-3-ol;[(3R)-oxolan-3-yl] 4-nitrobenzoate
CID 160721887
2-amino-5-nitro-N-[(2R,4R)-2-phenyloxan-4-yl]benzamide
CID 99829011
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
[(3S)-oxolan-3-yl] N-(4-nitrophenyl)carbamate
CID 20775674
4-(4-nitrophenoxy)oxane
CID 118705229
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)oxan-4-yl] carbonate?
The IUPAC name of [2-(4-nitrophenyl)oxan-4-yl] carbonate (CID 67007113) is [2-(4-nitrophenyl)oxan-4-yl] carbonate.
What is the SMILES notation for [2-(4-nitrophenyl)oxan-4-yl] carbonate?
The canonical SMILES for [2-(4-nitrophenyl)oxan-4-yl] carbonate is O=C([O-])OC1CCOC(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [2-(4-nitrophenyl)oxan-4-yl] carbonate?
The InChIKey is AIZPLMDBAXQSOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO6/c14-12(15)19-10-5-6-18-11(7-10)8-1-3-9(4-2-8)13(16)17/h1-4,10-11H,5-7H2,(H,14,15)/p-1.
What are the key properties of [2-(4-nitrophenyl)oxan-4-yl] carbonate?
[2-(4-nitrophenyl)oxan-4-yl] carbonate has a molecular weight of 266.23 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)oxan-4-yl] carbonate is sourced from PubChem (CID 67007113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).