4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate

C11H13ClN2O5 — CID 21240506

IUPAC4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate
SMILESCC1=[N+](C)c2ccccc2NC(=O)C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H12N2O.ClHO4/c1-8-7-11(14)12-9-5-3-4-6-10(9)13(8)2;2-1(3,4)5/h3-6H,7H2,1-2H3;(H,2,3,4,5)
InChIKeyNYFJERHGYZPSSJ-UHFFFAOYSA-N
MW288.69 g/mol
LogP-2.99
Rot. Bonds

About 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate

4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate (PubChem CID 21240506) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate.

Molecular Properties

Compound Name4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate
PubChem CID21240506
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Name4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate
SMILESCC1=[N+](C)c2ccccc2NC(=O)C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H12N2O.ClHO4/c1-8-7-11(14)12-9-5-3-4-6-10(9)13(8)2;2-1(3,4)5/h3-6H,7H2,1-2H3;(H,2,3,4,5)
InChIKeyNYFJERHGYZPSSJ-UHFFFAOYSA-N
XLogP-2.99
TPSA124.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 5-2.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate?
The IUPAC name of 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate (CID 21240506) is 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate.
What is the SMILES notation for 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate?
The canonical SMILES for 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate is CC1=[N+](C)c2ccccc2NC(=O)C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate?
The InChIKey is NYFJERHGYZPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O.ClHO4/c1-8-7-11(14)12-9-5-3-4-6-10(9)13(8)2;2-1(3,4)5/h3-6H,7H2,1-2H3;(H,2,3,4,5).
What are the key properties of 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate?
4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate has a molecular weight of 288.69 g/mol, XLogP of -2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-dihydro-1,5-benzodiazepin-5-ium-2-one perchlorate is sourced from PubChem (CID 21240506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).