[3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid

C13H15BN4O5 — CID 59762151

IUPAC[3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid
SMILESCB(O)N1CC(CN2C(=O)c3cc(N)c([N+](=O)[O-])cc3C2=O)C1
InChIInChI=1S/C13H15BN4O5/c1-14(21)16-4-7(5-16)6-17-12(19)8-2-10(15)11(18(22)23)3-9(8)13(17)20/h2-3,7,21H,4-6,15H2,1H3
InChIKeyYAUIXDHTDPDPQZ-UHFFFAOYSA-N
MW318.10 g/mol
LogP-0.18
Rot. Bonds4

About [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid

[3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid (PubChem CID 59762151) has the molecular formula C13H15BN4O5 and a molecular weight of 318.10 g/mol. Its IUPAC name is [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid
PubChem CID59762151
Molecular FormulaC13H15BN4O5
Molecular Weight318.10 g/mol
Exact Mass318.11
IUPAC Name[3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid
SMILESCB(O)N1CC(CN2C(=O)c3cc(N)c([N+](=O)[O-])cc3C2=O)C1
InChIInChI=1S/C13H15BN4O5/c1-14(21)16-4-7(5-16)6-17-12(19)8-2-10(15)11(18(22)23)3-9(8)13(17)20/h2-3,7,21H,4-6,15H2,1H3
InChIKeyYAUIXDHTDPDPQZ-UHFFFAOYSA-N
XLogP-0.18
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.10
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid?
The IUPAC name of [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid (CID 59762151) is [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid.
What is the SMILES notation for [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid?
The canonical SMILES for [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid is CB(O)N1CC(CN2C(=O)c3cc(N)c([N+](=O)[O-])cc3C2=O)C1.
What is the InChIKey of [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid?
The InChIKey is YAUIXDHTDPDPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN4O5/c1-14(21)16-4-7(5-16)6-17-12(19)8-2-10(15)11(18(22)23)3-9(8)13(17)20/h2-3,7,21H,4-6,15H2,1H3.
What are the key properties of [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid?
[3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid has a molecular weight of 318.10 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59762151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).