methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid

C11H15BN2O3 — CID 149140996

IUPACmethyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
SMILESCB(O)N1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C11H15BN2O3/c1-12(15)13-6-4-9-2-3-11(14(16)17)8-10(9)5-7-13/h2-3,8,15H,4-7H2,1H3
InChIKeyZJWAVDPBRODKBQ-UHFFFAOYSA-N
MW234.06 g/mol
LogP1.11
Rot. Bonds2

About methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid

methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid (PubChem CID 149140996) has the molecular formula C11H15BN2O3 and a molecular weight of 234.06 g/mol. Its IUPAC name is methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid.

Molecular Properties

Compound Namemethyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
PubChem CID149140996
Molecular FormulaC11H15BN2O3
Molecular Weight234.06 g/mol
Exact Mass234.12
IUPAC Namemethyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
SMILESCB(O)N1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C11H15BN2O3/c1-12(15)13-6-4-9-2-3-11(14(16)17)8-10(9)5-7-13/h2-3,8,15H,4-7H2,1H3
InChIKeyZJWAVDPBRODKBQ-UHFFFAOYSA-N
XLogP1.11
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.06
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid?
The IUPAC name of methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid (CID 149140996) is methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid.
What is the SMILES notation for methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid?
The canonical SMILES for methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid is CB(O)N1CCc2ccc([N+](=O)[O-])cc2CC1.
What is the InChIKey of methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid?
The InChIKey is ZJWAVDPBRODKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BN2O3/c1-12(15)13-6-4-9-2-3-11(14(16)17)8-10(9)5-7-13/h2-3,8,15H,4-7H2,1H3.
What are the key properties of methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid?
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid has a molecular weight of 234.06 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid is sourced from PubChem (CID 149140996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).