8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde

C11H10BrN3O4 — CID 4291842

IUPAC8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CC(=O)Nc2c(cc(Br)cc2[N+](=O)[O-])N1C=O
InChIInChI=1S/C11H10BrN3O4/c1-6-2-10(17)13-11-8(14(6)5-16)3-7(12)4-9(11)15(18)19/h3-6H,2H2,1H3,(H,13,17)
InChIKeyNGNYVIBNKOMGDZ-UHFFFAOYSA-N
MW328.12 g/mol
LogP2.05
Rot. Bonds2

About 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde

8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 4291842) has the molecular formula C11H10BrN3O4 and a molecular weight of 328.12 g/mol. Its IUPAC name is 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde
PubChem CID4291842
Molecular FormulaC11H10BrN3O4
Molecular Weight328.12 g/mol
Exact Mass326.99
IUPAC Name8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CC(=O)Nc2c(cc(Br)cc2[N+](=O)[O-])N1C=O
InChIInChI=1S/C11H10BrN3O4/c1-6-2-10(17)13-11-8(14(6)5-16)3-7(12)4-9(11)15(18)19/h3-6H,2H2,1H3,(H,13,17)
InChIKeyNGNYVIBNKOMGDZ-UHFFFAOYSA-N
XLogP2.05
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde (CID 4291842) is 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde is CC1CC(=O)Nc2c(cc(Br)cc2[N+](=O)[O-])N1C=O.
What is the InChIKey of 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is NGNYVIBNKOMGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4/c1-6-2-10(17)13-11-8(14(6)5-16)3-7(12)4-9(11)15(18)19/h3-6H,2H2,1H3,(H,13,17).
What are the key properties of 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde?
8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 328.12 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 4291842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).