3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol

C11H10F3N3O2 — CID 137183601

IUPAC3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol
SMILESCC1=Nc2ccccc2NC(O)(C(F)(F)F)C1=NO
InChIInChI=1S/C11H10F3N3O2/c1-6-9(17-19)10(18,11(12,13)14)16-8-5-3-2-4-7(8)15-6/h2-5,16,18-19H,1H3
InChIKeyVQGXMAAEYVTSKX-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.29
Rot. Bonds

About 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol

3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol (PubChem CID 137183601) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol.

Molecular Properties

Compound Name3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol
PubChem CID137183601
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Name3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol
SMILESCC1=Nc2ccccc2NC(O)(C(F)(F)F)C1=NO
InChIInChI=1S/C11H10F3N3O2/c1-6-9(17-19)10(18,11(12,13)14)16-8-5-3-2-4-7(8)15-6/h2-5,16,18-19H,1H3
InChIKeyVQGXMAAEYVTSKX-UHFFFAOYSA-N
XLogP2.29
TPSA77.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol?
The IUPAC name of 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol (CID 137183601) is 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol.
What is the SMILES notation for 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol?
The canonical SMILES for 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol is CC1=Nc2ccccc2NC(O)(C(F)(F)F)C1=NO.
What is the InChIKey of 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol?
The InChIKey is VQGXMAAEYVTSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c1-6-9(17-19)10(18,11(12,13)14)16-8-5-3-2-4-7(8)15-6/h2-5,16,18-19H,1H3.
What are the key properties of 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol?
3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol has a molecular weight of 273.21 g/mol, XLogP of 2.29, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-4-methyl-2-(trifluoromethyl)-1H-1,5-benzodiazepin-2-ol is sourced from PubChem (CID 137183601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).