2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one

C12H15N3O3 — CID 59946266

IUPAC2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESCC1Nc2c(cccc2[N+](=O)[O-])C(=O)N(C)C1C
InChIInChI=1S/C12H15N3O3/c1-7-8(2)14(3)12(16)9-5-4-6-10(15(17)18)11(9)13-7/h4-8,13H,1-3H3
InChIKeyYAFCKTYPAQXJKK-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.87
Rot. Bonds1

About 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one

2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one (PubChem CID 59946266) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
PubChem CID59946266
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESCC1Nc2c(cccc2[N+](=O)[O-])C(=O)N(C)C1C
InChIInChI=1S/C12H15N3O3/c1-7-8(2)14(3)12(16)9-5-4-6-10(15(17)18)11(9)13-7/h4-8,13H,1-3H3
InChIKeyYAFCKTYPAQXJKK-UHFFFAOYSA-N
XLogP1.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.87
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 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The IUPAC name of 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one (CID 59946266) is 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The canonical SMILES for 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one is CC1Nc2c(cccc2[N+](=O)[O-])C(=O)N(C)C1C.
What is the InChIKey of 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The InChIKey is YAFCKTYPAQXJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-8(2)14(3)12(16)9-5-4-6-10(15(17)18)11(9)13-7/h4-8,13H,1-3H3.
What are the key properties of 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one has a molecular weight of 249.27 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 59946266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).