nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene

C6H6N2O2 — CID 175535279

IUPACnitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=CC2OC2C=C1.[N-]=[N+]=O
InChIInChI=1S/C6H6O.N2O/c1-2-4-6-5(3-1)7-6;1-2-3/h1-6H;
InChIKeyWIZIROHUUZVWSW-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.72
Rot. Bonds

About nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene

nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 175535279) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Namenitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID175535279
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Namenitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESC1=CC2OC2C=C1.[N-]=[N+]=O
InChIInChI=1S/C6H6O.N2O/c1-2-4-6-5(3-1)7-6;1-2-3/h1-6H;
InChIKeyWIZIROHUUZVWSW-UHFFFAOYSA-N
XLogP0.72
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide
CID 18442605
3-methyl-2,3,4a,8a-tetrahydro-1,4-benzodioxine
CID 88974901
(1R,2S,6S,7R)-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 124542857
CID 175928696
CID 175928696
nitrous oxide;oxirane
CID 162256916
(6R)-3-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 175140307
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 46217809
(2R,7S)-2,7-dihydrooxepine-2,7-dicarbaldehyde
CID 130682244
1-[(1R,6S,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]prop-2-en-1-ol
CID 130892049
(5E)-5-[[(1S,6R,7S,8S)-8-methyl-9-oxabicyclo[4.2.1]nona-2,4-dien-7-yl]methylidene]furan-2-one
CID 101253160
(1R,2R,4R,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 129384175

Frequently Asked Questions

What is the IUPAC name of nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 175535279) is nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene is C1=CC2OC2C=C1.[N-]=[N+]=O.
What is the InChIKey of nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is WIZIROHUUZVWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.N2O/c1-2-4-6-5(3-1)7-6;1-2-3/h1-6H;.
What are the key properties of nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene?
nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 138.13 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nitrous oxide;7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 175535279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).