[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate

C19H17N3O6 — CID 46805603

IUPAC[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O6/c1-12-10-17(23)20-15-4-2-3-5-16(15)21(12)18(24)11-28-19(25)13-6-8-14(9-7-13)22(26)27/h2-9,12H,10-11H2,1H3,(H,20,23)
InChIKeyIZVVOUDVRRKOFX-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.52
Rot. Bonds4

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 46805603) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
PubChem CID46805603
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O6/c1-12-10-17(23)20-15-4-2-3-5-16(15)21(12)18(24)11-28-19(25)13-6-8-14(9-7-13)22(26)27/h2-9,12H,10-11H2,1H3,(H,20,23)
InChIKeyIZVVOUDVRRKOFX-UHFFFAOYSA-N
XLogP2.52
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 43023233
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 47006787
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7560727
(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 52619017
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 43023413
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-bromobenzoate
CID 55357952
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 43023064
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970010
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7560825
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate (CID 46805603) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate is CC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is IZVVOUDVRRKOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-12-10-17(23)20-15-4-2-3-5-16(15)21(12)18(24)11-28-19(25)13-6-8-14(9-7-13)22(26)27/h2-9,12H,10-11H2,1H3,(H,20,23).
What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate?
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 383.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 46805603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).