3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C7H8N2O4 — CID 115071535

IUPAC3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESNCN1C(=O)C2C(C(=O)O)C2C1=O
InChIInChI=1S/C7H8N2O4/c8-1-9-5(10)2-3(6(9)11)4(2)7(12)13/h2-4H,1,8H2,(H,12,13)
InChIKeyAYEYWHSODYPBQF-UHFFFAOYSA-N
MW184.15 g/mol
LogP-1.78
Rot. Bonds2

About 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 115071535) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID115071535
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESNCN1C(=O)C2C(C(=O)O)C2C1=O
InChIInChI=1S/C7H8N2O4/c8-1-9-5(10)2-3(6(9)11)4(2)7(12)13/h2-4H,1,8H2,(H,12,13)
InChIKeyAYEYWHSODYPBQF-UHFFFAOYSA-N
XLogP-1.78
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115010071
methyl 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071536
3-cyclohexyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115003919
(1R,2S,6S,7R,8S,10R)-4-benzyl-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-9-carboxylic acid
CID 124708672
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
(3aS,4R,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477378
(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 171984104
(3aS,4R,5S,7aS)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477375
(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893052
2-[(4S)-4-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 59953083
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
1,2,4-trimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 54373210

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 115071535) is 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is NCN1C(=O)C2C(C(=O)O)C2C1=O.
What is the InChIKey of 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is AYEYWHSODYPBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c8-1-9-5(10)2-3(6(9)11)4(2)7(12)13/h2-4H,1,8H2,(H,12,13).
What are the key properties of 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 115071535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).