1H-1,3-diazepine-7-carboxamide

C6H7N3O — CID 69123250

IUPAC1H-1,3-diazepine-7-carboxamide
SMILESNC(=O)C1=CC=CN=CN1
InChIInChI=1S/C6H7N3O/c7-6(10)5-2-1-3-8-4-9-5/h1-4H,(H2,7,10)(H,8,9)
InChIKeyFKJLXQQPQJEDDJ-UHFFFAOYSA-N
MW137.14 g/mol
LogP-0.50
Rot. Bonds1

About 1H-1,3-diazepine-7-carboxamide

1H-1,3-diazepine-7-carboxamide (PubChem CID 69123250) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is 1H-1,3-diazepine-7-carboxamide.

Molecular Properties

Compound Name1H-1,3-diazepine-7-carboxamide
PubChem CID69123250
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name1H-1,3-diazepine-7-carboxamide
SMILESNC(=O)C1=CC=CN=CN1
InChIInChI=1S/C6H7N3O/c7-6(10)5-2-1-3-8-4-9-5/h1-4H,(H2,7,10)(H,8,9)
InChIKeyFKJLXQQPQJEDDJ-UHFFFAOYSA-N
XLogP-0.50
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-1,3-diazepine-7-carboxamide?
The IUPAC name of 1H-1,3-diazepine-7-carboxamide (CID 69123250) is 1H-1,3-diazepine-7-carboxamide.
What is the SMILES notation for 1H-1,3-diazepine-7-carboxamide?
The canonical SMILES for 1H-1,3-diazepine-7-carboxamide is NC(=O)C1=CC=CN=CN1.
What is the InChIKey of 1H-1,3-diazepine-7-carboxamide?
The InChIKey is FKJLXQQPQJEDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O/c7-6(10)5-2-1-3-8-4-9-5/h1-4H,(H2,7,10)(H,8,9).
What are the key properties of 1H-1,3-diazepine-7-carboxamide?
1H-1,3-diazepine-7-carboxamide has a molecular weight of 137.14 g/mol, XLogP of -0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,3-diazepine-7-carboxamide is sourced from PubChem (CID 69123250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).