3-nitro-1H-1,5-benzodiazepine

C9H7N3O2 — CID 5084829

IUPAC3-nitro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])C1=CNc2ccccc2N=C1
InChIInChI=1S/C9H7N3O2/c13-12(14)7-5-10-8-3-1-2-4-9(8)11-6-7/h1-6,10H
InChIKeyPHEJNNZKCKVHQU-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.93
Rot. Bonds1

About 3-nitro-1H-1,5-benzodiazepine

3-nitro-1H-1,5-benzodiazepine (PubChem CID 5084829) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-nitro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name3-nitro-1H-1,5-benzodiazepine
PubChem CID5084829
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name3-nitro-1H-1,5-benzodiazepine
SMILESO=[N+]([O-])C1=CNc2ccccc2N=C1
InChIInChI=1S/C9H7N3O2/c13-12(14)7-5-10-8-3-1-2-4-9(8)11-6-7/h1-6,10H
InChIKeyPHEJNNZKCKVHQU-UHFFFAOYSA-N
XLogP1.93
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.93
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 3-nitro-1H-1,5-benzodiazepine?
The IUPAC name of 3-nitro-1H-1,5-benzodiazepine (CID 5084829) is 3-nitro-1H-1,5-benzodiazepine.
What is the SMILES notation for 3-nitro-1H-1,5-benzodiazepine?
The canonical SMILES for 3-nitro-1H-1,5-benzodiazepine is O=[N+]([O-])C1=CNc2ccccc2N=C1.
What is the InChIKey of 3-nitro-1H-1,5-benzodiazepine?
The InChIKey is PHEJNNZKCKVHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-12(14)7-5-10-8-3-1-2-4-9(8)11-6-7/h1-6,10H.
What are the key properties of 3-nitro-1H-1,5-benzodiazepine?
3-nitro-1H-1,5-benzodiazepine has a molecular weight of 189.17 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1H-1,5-benzodiazepine is sourced from PubChem (CID 5084829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).