2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione

C13H13N7O3 — CID 10757704

IUPAC2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione
SMILES[N-]=[N+]=NCC(CO)(CN=[N+]=[N-])CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N7O3/c14-18-16-5-13(8-21,6-17-19-15)7-20-11(22)9-3-1-2-4-10(9)12(20)23/h1-4,21H,5-8H2
InChIKeyVKWHXWRNRWNFQW-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.88
Rot. Bonds7

About 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione

2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione (PubChem CID 10757704) has the molecular formula C13H13N7O3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione
PubChem CID10757704
Molecular FormulaC13H13N7O3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione
SMILES[N-]=[N+]=NCC(CO)(CN=[N+]=[N-])CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N7O3/c14-18-16-5-13(8-21,6-17-19-15)7-20-11(22)9-3-1-2-4-10(9)12(20)23/h1-4,21H,5-8H2
InChIKeyVKWHXWRNRWNFQW-UHFFFAOYSA-N
XLogP1.88
TPSA155.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-(azidomethyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypropyl]isoindole-1,3-dione
CID 10549993
azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane
CID 159332853
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-(5-azido-4-fluoropentyl)isoindole-1,3-dione
CID 154714868
6,13-bis[2-ethyl-2-(hydroxymethyl)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102474354
2-(2-azido-3-fluoropropyl)isoindole-1,3-dione
CID 59667460
(1-azido-2-methylpropan-2-yl) 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrole-3-carboxylate
CID 118358107
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-[2-ethyl-2-(hydroxymethyl)butyl]-5,6-difluoroisoindole-1,3-dione
CID 106253994
2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 139702305
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 67383644

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione (CID 10757704) is 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione is [N-]=[N+]=NCC(CO)(CN=[N+]=[N-])CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is VKWHXWRNRWNFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O3/c14-18-16-5-13(8-21,6-17-19-15)7-20-11(22)9-3-1-2-4-10(9)12(20)23/h1-4,21H,5-8H2.
What are the key properties of 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione?
2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 315.29 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 10757704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).