4-(1,3-diazidopropan-2-yl)azepane

C9H17N7 — CID 20528693

IUPAC4-(1,3-diazidopropan-2-yl)azepane
SMILES[N-]=[N+]=NCC(CN=[N+]=[N-])C1CCCNCC1
InChIInChI=1S/C9H17N7/c10-15-13-6-9(7-14-16-11)8-2-1-4-12-5-3-8/h8-9,12H,1-7H2
InChIKeyRCOPJZCXEFOEKR-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.61
Rot. Bonds5

About 4-(1,3-diazidopropan-2-yl)azepane

4-(1,3-diazidopropan-2-yl)azepane (PubChem CID 20528693) has the molecular formula C9H17N7 and a molecular weight of 223.28 g/mol. Its IUPAC name is 4-(1,3-diazidopropan-2-yl)azepane.

Molecular Properties

Compound Name4-(1,3-diazidopropan-2-yl)azepane
PubChem CID20528693
Molecular FormulaC9H17N7
Molecular Weight223.28 g/mol
Exact Mass223.15
IUPAC Name4-(1,3-diazidopropan-2-yl)azepane
SMILES[N-]=[N+]=NCC(CN=[N+]=[N-])C1CCCNCC1
InChIInChI=1S/C9H17N7/c10-15-13-6-9(7-14-16-11)8-2-1-4-12-5-3-8/h8-9,12H,1-7H2
InChIKeyRCOPJZCXEFOEKR-UHFFFAOYSA-N
XLogP2.61
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-1-piperidin-4-ylethanol
CID 126971370
(1R)-2-azido-1-cyclopentylethanol
CID 83093623
ethyl 4-azido-3-cyclopentylbutanoate
CID 86759177
4-azidoazepane;hydrochloride
CID 171713539
2-piperidin-4-ylpropane-1,3-diol
CID 67197232
4-(1-fluoroethyl)azepane
CID 105428868
3-(5-piperidin-4-ylhexan-2-yl)piperidine
CID 129299226
(3S)-3-(azidomethyl)pyrrolidine;hydrochloride
CID 162435665
aziridine azide
CID 161154426
(2-azido-1-methoxyethyl)cyclopropane
CID 102567991
4-octan-4-ylpiperidine
CID 143122305
cyclopentyl(piperidin-4-yl)methanol
CID 54333800

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diazidopropan-2-yl)azepane?
The IUPAC name of 4-(1,3-diazidopropan-2-yl)azepane (CID 20528693) is 4-(1,3-diazidopropan-2-yl)azepane.
What is the SMILES notation for 4-(1,3-diazidopropan-2-yl)azepane?
The canonical SMILES for 4-(1,3-diazidopropan-2-yl)azepane is [N-]=[N+]=NCC(CN=[N+]=[N-])C1CCCNCC1.
What is the InChIKey of 4-(1,3-diazidopropan-2-yl)azepane?
The InChIKey is RCOPJZCXEFOEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N7/c10-15-13-6-9(7-14-16-11)8-2-1-4-12-5-3-8/h8-9,12H,1-7H2.
What are the key properties of 4-(1,3-diazidopropan-2-yl)azepane?
4-(1,3-diazidopropan-2-yl)azepane has a molecular weight of 223.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diazidopropan-2-yl)azepane is sourced from PubChem (CID 20528693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).