3-amino-6-azidoazepane-2-carbaldehyde

C7H13N5O — CID 174493931

IUPAC3-amino-6-azidoazepane-2-carbaldehyde
SMILES[N-]=[N+]=NC1CCC(N)C(C=O)NC1
InChIInChI=1S/C7H13N5O/c8-6-2-1-5(11-12-9)3-10-7(6)4-13/h4-7,10H,1-3,8H2
InChIKeyDAVJSOXKGYMYAC-UHFFFAOYSA-N
MW183.22 g/mol
LogP-0.06
Rot. Bonds2

About 3-amino-6-azidoazepane-2-carbaldehyde

3-amino-6-azidoazepane-2-carbaldehyde (PubChem CID 174493931) has the molecular formula C7H13N5O and a molecular weight of 183.22 g/mol. Its IUPAC name is 3-amino-6-azidoazepane-2-carbaldehyde.

Molecular Properties

Compound Name3-amino-6-azidoazepane-2-carbaldehyde
PubChem CID174493931
Molecular FormulaC7H13N5O
Molecular Weight183.22 g/mol
Exact Mass183.11
IUPAC Name3-amino-6-azidoazepane-2-carbaldehyde
SMILES[N-]=[N+]=NC1CCC(N)C(C=O)NC1
InChIInChI=1S/C7H13N5O/c8-6-2-1-5(11-12-9)3-10-7(6)4-13/h4-7,10H,1-3,8H2
InChIKeyDAVJSOXKGYMYAC-UHFFFAOYSA-N
XLogP-0.06
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-azidoazepane-2-carbaldehyde?
The IUPAC name of 3-amino-6-azidoazepane-2-carbaldehyde (CID 174493931) is 3-amino-6-azidoazepane-2-carbaldehyde.
What is the SMILES notation for 3-amino-6-azidoazepane-2-carbaldehyde?
The canonical SMILES for 3-amino-6-azidoazepane-2-carbaldehyde is [N-]=[N+]=NC1CCC(N)C(C=O)NC1.
What is the InChIKey of 3-amino-6-azidoazepane-2-carbaldehyde?
The InChIKey is DAVJSOXKGYMYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c8-6-2-1-5(11-12-9)3-10-7(6)4-13/h4-7,10H,1-3,8H2.
What are the key properties of 3-amino-6-azidoazepane-2-carbaldehyde?
3-amino-6-azidoazepane-2-carbaldehyde has a molecular weight of 183.22 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-azidoazepane-2-carbaldehyde is sourced from PubChem (CID 174493931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).