3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione

C6H5NO2 — CID 70121327

IUPAC3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione
SMILESCN1C(=O)C2=CC2C1=O
InChIInChI=1S/C6H5NO2/c1-7-5(8)3-2-4(3)6(7)9/h2-3H,1H3
InChIKeyGSGMLUPZORSBNS-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.46
Rot. Bonds

About 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione

3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione (PubChem CID 70121327) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione.

Molecular Properties

Compound Name3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione
PubChem CID70121327
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione
SMILESCN1C(=O)C2=CC2C1=O
InChIInChI=1S/C6H5NO2/c1-7-5(8)3-2-4(3)6(7)9/h2-3H,1H3
InChIKeyGSGMLUPZORSBNS-UHFFFAOYSA-N
XLogP-0.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3a,4,5,6-tetrahydroisoindole-1,3-dione
CID 21434753
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione
CID 129263624
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
5-chloro-3-methylimidazolidine-2,4-dione
CID 70418919
(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 101119628
4-methylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 4534981
3,4-diethyl-1-methylpyrrole-2,5-dione
CID 57148362
6-benzyl-1,4-dimethylpiperazine-2,3,5-trione
CID 13416223
methyl 1,3,7-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-6-carboxylate
CID 77116051
5-fluoro-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 13319083
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
3-ethyl-1-methylpyrrole-2,5-dione
CID 45087813

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione?
The IUPAC name of 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione (CID 70121327) is 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione.
What is the SMILES notation for 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione?
The canonical SMILES for 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione is CN1C(=O)C2=CC2C1=O.
What is the InChIKey of 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione?
The InChIKey is GSGMLUPZORSBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c1-7-5(8)3-2-4(3)6(7)9/h2-3H,1H3.
What are the key properties of 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione?
3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione has a molecular weight of 123.11 g/mol, XLogP of -0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione is sourced from PubChem (CID 70121327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).