1-nitrodiazepane

C5H11N3O2 — CID 18619293

IUPAC1-nitrodiazepane
SMILESO=[N+]([O-])N1CCCCCN1
InChIInChI=1S/C5H11N3O2/c9-8(10)7-5-3-1-2-4-6-7/h6H,1-5H2
InChIKeyUKTVOPSUTNEFNN-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.17
Rot. Bonds1

About 1-nitrodiazepane

1-nitrodiazepane (PubChem CID 18619293) has the molecular formula C5H11N3O2 and a molecular weight of 145.16 g/mol. Its IUPAC name is 1-nitrodiazepane.

Molecular Properties

Compound Name1-nitrodiazepane
PubChem CID18619293
Molecular FormulaC5H11N3O2
Molecular Weight145.16 g/mol
Exact Mass145.09
IUPAC Name1-nitrodiazepane
SMILESO=[N+]([O-])N1CCCCCN1
InChIInChI=1S/C5H11N3O2/c9-8(10)7-5-3-1-2-4-6-7/h6H,1-5H2
InChIKeyUKTVOPSUTNEFNN-UHFFFAOYSA-N
XLogP0.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-nitrodiazepane with MolForge

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

Launch Full Analysis

Related Compounds

1-nitroimidazolidine
CID 22048141
diazepan-1-ylmethanol
CID 23083663
1-nitro-2-(2-pyrrolidin-1-ylphenyl)piperazine
CID 175832370
2-(nitromethyl)azepane
CID 70628611
1-[4-nitro-2-(trifluoromethyl)cyclohexyl]piperazine
CID 44558485
1,2,3-trinitrotriazinane
CID 23616558
1-(diazepan-1-yl)ethanamine
CID 173102970
2,6-di(piperidin-1-yl)-9lambda4-thiabicyclo[3.3.1]nonane 9-oxide
CID 15314475
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455
2,34,41-trinitro-4,10,13,17,20,23,26,32,35-nonazaheptacyclo[18.14.6.13,33.114,22.010,15.016,21.026,42]dotetraconta-1(34),2,14(42),15,21,33(41)-hexaene-12,18,24-trione
CID 101009672
1,7-diazacyclododecane-1-carbaldehyde
CID 123495230
2-nitro-1-piperidin-1-ylethanone
CID 12624440

Frequently Asked Questions

What is the IUPAC name of 1-nitrodiazepane?
The IUPAC name of 1-nitrodiazepane (CID 18619293) is 1-nitrodiazepane.
What is the SMILES notation for 1-nitrodiazepane?
The canonical SMILES for 1-nitrodiazepane is O=[N+]([O-])N1CCCCCN1.
What is the InChIKey of 1-nitrodiazepane?
The InChIKey is UKTVOPSUTNEFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2/c9-8(10)7-5-3-1-2-4-6-7/h6H,1-5H2.
What are the key properties of 1-nitrodiazepane?
1-nitrodiazepane has a molecular weight of 145.16 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrodiazepane is sourced from PubChem (CID 18619293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).