1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene

C6H5NO3 — CID 141316475

IUPAC1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESO=[N+]([O-])C12C=CC=CC1O2
InChIInChI=1S/C6H5NO3/c8-7(9)6-4-2-1-3-5(6)10-6/h1-5H
InChIKeyVHMNUXJPZWEOCB-UHFFFAOYSA-N
MW139.11 g/mol
LogP0.48
Rot. Bonds1

About 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene

1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 141316475) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID141316475
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESO=[N+]([O-])C12C=CC=CC1O2
InChIInChI=1S/C6H5NO3/c8-7(9)6-4-2-1-3-5(6)10-6/h1-5H
InChIKeyVHMNUXJPZWEOCB-UHFFFAOYSA-N
XLogP0.48
TPSA55.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 50.48
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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Related Compounds

7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ylphosphane
CID 141189920
7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol;titanium
CID 174857221
(1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol
CID 174717778
6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine
CID 142652199
6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol
CID 139503576
5-methyl-5-nitro-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 70422162
6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87391076
N-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-amine
CID 175236340
1-ethyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 22121529
(1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine
CID 124639754
6-nitro-6-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide
CID 69044718
5,8-dinitrocycloocta-1,3,6-triene
CID 71350122

Frequently Asked Questions

What is the IUPAC name of 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 141316475) is 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene is O=[N+]([O-])C12C=CC=CC1O2.
What is the InChIKey of 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is VHMNUXJPZWEOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c8-7(9)6-4-2-1-3-5(6)10-6/h1-5H.
What are the key properties of 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene?
1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 139.11 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 141316475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).