N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine

C22H20B2N2O6 — CID 102304694

IUPACN-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
SMILESCC(CN(Cc1ccc([N+](=O)[O-])cc1)B1Oc2ccccc2O1)B1Oc2ccccc2O1
InChIInChI=1S/C22H20B2N2O6/c1-16(23-29-19-6-2-3-7-20(19)30-23)14-25(15-17-10-12-18(13-11-17)26(27)28)24-31-21-8-4-5-9-22(21)32-24/h2-13,16H,14-15H2,1H3
InChIKeyCWJNJHNVFVXTNH-UHFFFAOYSA-N
MW430.03 g/mol
LogP4.20
Rot. Bonds7

About N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine

N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine (PubChem CID 102304694) has the molecular formula C22H20B2N2O6 and a molecular weight of 430.03 g/mol. Its IUPAC name is N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine.

Molecular Properties

Compound NameN-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
PubChem CID102304694
Molecular FormulaC22H20B2N2O6
Molecular Weight430.03 g/mol
Exact Mass430.15
IUPAC NameN-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine
SMILESCC(CN(Cc1ccc([N+](=O)[O-])cc1)B1Oc2ccccc2O1)B1Oc2ccccc2O1
InChIInChI=1S/C22H20B2N2O6/c1-16(23-29-19-6-2-3-7-20(19)30-23)14-25(15-17-10-12-18(13-11-17)26(27)28)24-31-21-8-4-5-9-22(21)32-24/h2-13,16H,14-15H2,1H3
InChIKeyCWJNJHNVFVXTNH-UHFFFAOYSA-N
XLogP4.20
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.03
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
The IUPAC name of N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine (CID 102304694) is N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine.
What is the SMILES notation for N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
The canonical SMILES for N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine is CC(CN(Cc1ccc([N+](=O)[O-])cc1)B1Oc2ccccc2O1)B1Oc2ccccc2O1.
What is the InChIKey of N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
The InChIKey is CWJNJHNVFVXTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20B2N2O6/c1-16(23-29-19-6-2-3-7-20(19)30-23)14-25(15-17-10-12-18(13-11-17)26(27)28)24-31-21-8-4-5-9-22(21)32-24/h2-13,16H,14-15H2,1H3.
What are the key properties of N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine?
N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine has a molecular weight of 430.03 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3,2-benzodioxaborol-2-yl)propyl]-N-[(4-nitrophenyl)methyl]-1,3,2-benzodioxaborol-2-amine is sourced from PubChem (CID 102304694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).