ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate

C12H13NO7 — CID 11500151

IUPACethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate
SMILESCCOC(=O)Oc1cccc2c1OCC(O[N+](=O)[O-])C2
InChIInChI=1S/C12H13NO7/c1-2-17-12(14)19-10-5-3-4-8-6-9(20-13(15)16)7-18-11(8)10/h3-5,9H,2,6-7H2,1H3
InChIKeyYOMIWUVUEBJRFQ-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.73
Rot. Bonds4

About ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate

ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate (PubChem CID 11500151) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate.

Molecular Properties

Compound Nameethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate
PubChem CID11500151
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Nameethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate
SMILESCCOC(=O)Oc1cccc2c1OCC(O[N+](=O)[O-])C2
InChIInChI=1S/C12H13NO7/c1-2-17-12(14)19-10-5-3-4-8-6-9(20-13(15)16)7-18-11(8)10/h3-5,9H,2,6-7H2,1H3
InChIKeyYOMIWUVUEBJRFQ-UHFFFAOYSA-N
XLogP1.73
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate?
The IUPAC name of ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate (CID 11500151) is ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate.
What is the SMILES notation for ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate?
The canonical SMILES for ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate is CCOC(=O)Oc1cccc2c1OCC(O[N+](=O)[O-])C2.
What is the InChIKey of ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate?
The InChIKey is YOMIWUVUEBJRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-2-17-12(14)19-10-5-3-4-8-6-9(20-13(15)16)7-18-11(8)10/h3-5,9H,2,6-7H2,1H3.
What are the key properties of ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate?
ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate has a molecular weight of 283.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate is sourced from PubChem (CID 11500151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).