4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene

C10H7NO3 — CID 11954051

IUPAC4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene
SMILESO=[N+]([O-])c1cccc2c1C=CC1OC21
InChIInChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H
InChIKeyGSAMVXYBVGOJMK-UHFFFAOYSA-N
MW189.17 g/mol
LogP2.06
Rot. Bonds1

About 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene

4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene (PubChem CID 11954051) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene.

Molecular Properties

Compound Name4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene
PubChem CID11954051
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene
SMILESO=[N+]([O-])c1cccc2c1C=CC1OC21
InChIInChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H
InChIKeyGSAMVXYBVGOJMK-UHFFFAOYSA-N
XLogP2.06
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene?
The IUPAC name of 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene (CID 11954051) is 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene.
What is the SMILES notation for 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene?
The canonical SMILES for 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene is O=[N+]([O-])c1cccc2c1C=CC1OC21.
What is the InChIKey of 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene?
The InChIKey is GSAMVXYBVGOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H.
What are the key properties of 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene?
4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene has a molecular weight of 189.17 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1a,7b-dihydronaphtho[1,2-b]oxirene is sourced from PubChem (CID 11954051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).