1,3-diazepine-1-carboximidamide

C6H8N4 — CID 57033989

IUPAC1,3-diazepine-1-carboximidamide
SMILES[H]/N=C(\N)N1C=CC=CN=C1
InChIInChI=1S/C6H8N4/c7-6(8)10-4-2-1-3-9-5-10/h1-5H,(H3,7,8)
InChIKeyHIDZHINZGVILAQ-UHFFFAOYSA-N
MW136.16 g/mol
LogP0.25
Rot. Bonds

About 1,3-diazepine-1-carboximidamide

1,3-diazepine-1-carboximidamide (PubChem CID 57033989) has the molecular formula C6H8N4 and a molecular weight of 136.16 g/mol. Its IUPAC name is 1,3-diazepine-1-carboximidamide.

Molecular Properties

Compound Name1,3-diazepine-1-carboximidamide
PubChem CID57033989
Molecular FormulaC6H8N4
Molecular Weight136.16 g/mol
Exact Mass136.07
IUPAC Name1,3-diazepine-1-carboximidamide
SMILES[H]/N=C(\N)N1C=CC=CN=C1
InChIInChI=1S/C6H8N4/c7-6(8)10-4-2-1-3-9-5-10/h1-5H,(H3,7,8)
InChIKeyHIDZHINZGVILAQ-UHFFFAOYSA-N
XLogP0.25
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.16
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazepine-1-carboximidamide?
The IUPAC name of 1,3-diazepine-1-carboximidamide (CID 57033989) is 1,3-diazepine-1-carboximidamide.
What is the SMILES notation for 1,3-diazepine-1-carboximidamide?
The canonical SMILES for 1,3-diazepine-1-carboximidamide is [H]/N=C(\N)N1C=CC=CN=C1.
What is the InChIKey of 1,3-diazepine-1-carboximidamide?
The InChIKey is HIDZHINZGVILAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4/c7-6(8)10-4-2-1-3-9-5-10/h1-5H,(H3,7,8).
What are the key properties of 1,3-diazepine-1-carboximidamide?
1,3-diazepine-1-carboximidamide has a molecular weight of 136.16 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazepine-1-carboximidamide is sourced from PubChem (CID 57033989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).