2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione

C13H9N3O3 — CID 135958416

IUPAC2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione
SMILESNc1nc(-c2cc3ccccc3o2)cc(=O)c(=O)[nH]1
InChIInChI=1S/C13H9N3O3/c14-13-15-8(6-9(17)12(18)16-13)11-5-7-3-1-2-4-10(7)19-11/h1-6H,(H3,14,15,16,17,18)
InChIKeyAXAHIUPVLSRKGT-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.13
Rot. Bonds1

About 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione

2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione (PubChem CID 135958416) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione.

Molecular Properties

Compound Name2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione
PubChem CID135958416
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione
SMILESNc1nc(-c2cc3ccccc3o2)cc(=O)c(=O)[nH]1
InChIInChI=1S/C13H9N3O3/c14-13-15-8(6-9(17)12(18)16-13)11-5-7-3-1-2-4-10(7)19-11/h1-6H,(H3,14,15,16,17,18)
InChIKeyAXAHIUPVLSRKGT-UHFFFAOYSA-N
XLogP1.13
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(1-benzofuran-2-yl)pyrazine
CID 86184221
2-(1-benzofuran-2-yl)-5-bromo-1H-pyrimidin-6-one
CID 66316989
4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]aniline
CID 43667812
4-(1-benzofuran-2-yl)-6-(4-methoxyphenyl)pyrimidin-2-amine
CID 11381541
3-trimethylsilylchromen-2-one
CID 71378789
6-(1-benzofuran-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 54261838
6-(1-benzofuran-2-yl)pyridine-2-carbaldehyde
CID 86672842
2-(1-benzofuran-2-yl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136729583
3-(1-benzofuran-2-yl)pyrazin-2-amine
CID 114734408
2-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941659
2-(1-benzofuran-2-yl)-5-chloro-3H-quinazolin-4-one
CID 135925287
2-(1-benzofuran-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63613792

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione?
The IUPAC name of 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione (CID 135958416) is 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione.
What is the SMILES notation for 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione?
The canonical SMILES for 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione is Nc1nc(-c2cc3ccccc3o2)cc(=O)c(=O)[nH]1.
What is the InChIKey of 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione?
The InChIKey is AXAHIUPVLSRKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-13-15-8(6-9(17)12(18)16-13)11-5-7-3-1-2-4-10(7)19-11/h1-6H,(H3,14,15,16,17,18).
What are the key properties of 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione?
2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione has a molecular weight of 255.23 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-benzofuran-2-yl)-1H-1,3-diazepine-6,7-dione is sourced from PubChem (CID 135958416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).