2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C11H13N3O3 — CID 4110035

IUPAC2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)N(C)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C11H13N3O3/c1-7-5-11(15)13(2)10-6-8(14(16)17)3-4-9(10)12-7/h3-4,6-7,12H,5H2,1-2H3
InChIKeyORKMIGLGUAICGQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.76
Rot. Bonds1

About 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one

2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 4110035) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID4110035
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCC1CC(=O)N(C)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C11H13N3O3/c1-7-5-11(15)13(2)10-6-8(14(16)17)3-4-9(10)12-7/h3-4,6-7,12H,5H2,1-2H3
InChIKeyORKMIGLGUAICGQ-UHFFFAOYSA-N
XLogP1.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 4110035) is 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one is CC1CC(=O)N(C)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is ORKMIGLGUAICGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-5-11(15)13(2)10-6-8(14(16)17)3-4-9(10)12-7/h3-4,6-7,12H,5H2,1-2H3.
What are the key properties of 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 235.24 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 4110035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).