8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one

C9H6N6O3 — CID 13370474

IUPAC8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2Cn2nnnc21
InChIInChI=1S/C9H6N6O3/c16-9-8-11-12-13-14(8)4-5-3-6(15(17)18)1-2-7(5)10-9/h1-3H,4H2,(H,10,16)
InChIKeyKUAMVYSSOQHIBC-UHFFFAOYSA-N
MW246.19 g/mol
LogP0.20
Rot. Bonds1

About 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one

8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one (PubChem CID 13370474) has the molecular formula C9H6N6O3 and a molecular weight of 246.19 g/mol. Its IUPAC name is 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one.

Molecular Properties

Compound Name8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one
PubChem CID13370474
Molecular FormulaC9H6N6O3
Molecular Weight246.19 g/mol
Exact Mass246.05
IUPAC Name8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2Cn2nnnc21
InChIInChI=1S/C9H6N6O3/c16-9-8-11-12-13-14(8)4-5-3-6(15(17)18)1-2-7(5)10-9/h1-3H,4H2,(H,10,16)
InChIKeyKUAMVYSSOQHIBC-UHFFFAOYSA-N
XLogP0.20
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one?
The IUPAC name of 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one (CID 13370474) is 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one.
What is the SMILES notation for 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one?
The canonical SMILES for 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one is O=C1Nc2ccc([N+](=O)[O-])cc2Cn2nnnc21.
What is the InChIKey of 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one?
The InChIKey is KUAMVYSSOQHIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O3/c16-9-8-11-12-13-14(8)4-5-3-6(15(17)18)1-2-7(5)10-9/h1-3H,4H2,(H,10,16).
What are the key properties of 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one?
8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one has a molecular weight of 246.19 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one is sourced from PubChem (CID 13370474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).