(1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate

C12H13NO6 — CID 86748211

IUPAC(1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate
SMILESCCCOC12Oc3ccccc3CC1(O[N+](=O)[O-])O2
InChIInChI=1S/C12H13NO6/c1-2-7-16-12-11(18-12,19-13(14)15)8-9-5-3-4-6-10(9)17-12/h3-6H,2,7-8H2,1H3
InChIKeyLWYHGBFNLXFVOS-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.64
Rot. Bonds5

About (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate

(1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate (PubChem CID 86748211) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate.

Molecular Properties

Compound Name(1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate
PubChem CID86748211
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name(1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate
SMILESCCCOC12Oc3ccccc3CC1(O[N+](=O)[O-])O2
InChIInChI=1S/C12H13NO6/c1-2-7-16-12-11(18-12,19-13(14)15)8-9-5-3-4-6-10(9)17-12/h3-6H,2,7-8H2,1H3
InChIKeyLWYHGBFNLXFVOS-UHFFFAOYSA-N
XLogP1.64
TPSA83.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.64
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Ethoxy-3,4-dihydro-2H-1-benzopyran
CID 14360898
4,4-Dimethylspiro[1,3-dioxolane-2,2'-3,4-dihydrochromene]
CID 14493748
4'-Methylspiro[3,4-dihydrochromene-2,2'-oxane]
CID 134834847
ethyl (3-nitrooxy-3,4-dihydro-2H-chromen-8-yl) carbonate
CID 11500151
3,4-Epoxychroman
CID 13149033
Methoxy-chroman
CID 14804728
2,2-Diethoxychroman
CID 23451598
Epoxychroman
CID 54230877
Trihydroxychroman
CID 54263704
Chromyl nitrate
CID 129628716
2H-1-benzopyran-3-ol-3-nitrat
CID 129637512
Propoxy-3-nitroxy-2h-1-benzopyran
CID 129711620

Frequently Asked Questions

What is the IUPAC name of (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate?
The IUPAC name of (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate (CID 86748211) is (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate.
What is the SMILES notation for (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate?
The canonical SMILES for (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate is CCCOC12Oc3ccccc3CC1(O[N+](=O)[O-])O2.
What is the InChIKey of (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate?
The InChIKey is LWYHGBFNLXFVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-2-7-16-12-11(18-12,19-13(14)15)8-9-5-3-4-6-10(9)17-12/h3-6H,2,7-8H2,1H3.
What are the key properties of (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate?
(1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate has a molecular weight of 267.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1a-propoxy-7H-oxireno[2,3-b]chromen-7a-yl) nitrate is sourced from PubChem (CID 86748211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).