1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane

C11H16N4O2 — CID 79021358

IUPAC1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
SMILESCc1nc(N2CCCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O2/c1-9-10(15(16)17)3-4-11(13-9)14-7-2-5-12-6-8-14/h3-4,12H,2,5-8H2,1H3
InChIKeyGEKQZKLQVPFUAF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.10
Rot. Bonds2

About 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane

1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane (PubChem CID 79021358) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
PubChem CID79021358
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
SMILESCc1nc(N2CCCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O2/c1-9-10(15(16)17)3-4-11(13-9)14-7-2-5-12-6-8-14/h3-4,12H,2,5-8H2,1H3
InChIKeyGEKQZKLQVPFUAF-UHFFFAOYSA-N
XLogP1.10
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane (CID 79021358) is 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane is Cc1nc(N2CCCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane?
The InChIKey is GEKQZKLQVPFUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-9-10(15(16)17)3-4-11(13-9)14-7-2-5-12-6-8-14/h3-4,12H,2,5-8H2,1H3.
What are the key properties of 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane?
1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane has a molecular weight of 236.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 79021358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).