11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene

C12H14BNO5 — CID 140735629

IUPAC11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
SMILESCC1(C)COc2cccc3c2B(OC3C[N+](=O)[O-])O1
InChIInChI=1S/C12H14BNO5/c1-12(2)7-17-9-5-3-4-8-10(6-14(15)16)18-13(19-12)11(8)9/h3-5,10H,6-7H2,1-2H3
InChIKeyJVBRXNPJABQPCK-UHFFFAOYSA-N
MW263.06 g/mol
LogP0.92
Rot. Bonds2

About 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene

11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene (PubChem CID 140735629) has the molecular formula C12H14BNO5 and a molecular weight of 263.06 g/mol. Its IUPAC name is 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene.

Molecular Properties

Compound Name11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
PubChem CID140735629
Molecular FormulaC12H14BNO5
Molecular Weight263.06 g/mol
Exact Mass263.10
IUPAC Name11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
SMILESCC1(C)COc2cccc3c2B(OC3C[N+](=O)[O-])O1
InChIInChI=1S/C12H14BNO5/c1-12(2)7-17-9-5-3-4-8-10(6-14(15)16)18-13(19-12)11(8)9/h3-5,10H,6-7H2,1-2H3
InChIKeyJVBRXNPJABQPCK-UHFFFAOYSA-N
XLogP0.92
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
The IUPAC name of 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene (CID 140735629) is 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene.
What is the SMILES notation for 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
The canonical SMILES for 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene is CC1(C)COc2cccc3c2B(OC3C[N+](=O)[O-])O1.
What is the InChIKey of 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
The InChIKey is JVBRXNPJABQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO5/c1-12(2)7-17-9-5-3-4-8-10(6-14(15)16)18-13(19-12)11(8)9/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene has a molecular weight of 263.06 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-3-(nitromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-triene is sourced from PubChem (CID 140735629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).