6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one

C6H7N4O+ — CID 147002754

IUPAC6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one
SMILESO=C1C[NH2+]C=Nc2nc[nH]c21
InChIInChI=1S/C6H6N4O/c11-4-1-7-2-9-6-5(4)8-3-10-6/h2-3H,1H2,(H,7,9)(H,8,10)/p+1
InChIKeyASIWDXWEDFFGPK-UHFFFAOYSA-O
MW151.15 g/mol
LogP-1.17
Rot. Bonds

About 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one

6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one (PubChem CID 147002754) has the molecular formula C6H7N4O+ and a molecular weight of 151.15 g/mol. Its IUPAC name is 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one.

Molecular Properties

Compound Name6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one
PubChem CID147002754
Molecular FormulaC6H7N4O+
Molecular Weight151.15 g/mol
Exact Mass151.06
IUPAC Name6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one
SMILESO=C1C[NH2+]C=Nc2nc[nH]c21
InChIInChI=1S/C6H6N4O/c11-4-1-7-2-9-6-5(4)8-3-10-6/h2-3H,1H2,(H,7,9)(H,8,10)/p+1
InChIKeyASIWDXWEDFFGPK-UHFFFAOYSA-O
XLogP-1.17
TPSA74.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.15
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dihydro-3H-pteridin-4-one
CID 135755329
(2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide
CID 13486102
1,4-dihydroimidazo[4,5-b]pyridine-5,7-dione;methane;yttrium
CID 160543253
2,2-diamino-3,7-dihydro-1H-purin-6-one
CID 57070075
1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one;3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one;ethane
CID 162199644
5-cyclopropyl-1H-pyrrolo[3,4-d]imidazole-4,6-dione
CID 44614512
5-(4-hydroxy-1H-imidazol-5-yl)-1H-imidazol-4-ol
CID 57358885
4,9-diimino-5,8-dihydro-1H-imidazo[4,5-g]quinoxaline-6,7-dione
CID 137140030
7-sulfanylidene-4H-pyrazolo[4,3-d]pyrimidin-3-one
CID 135767390
6-bromo-3,7-dihydro-2H-purine
CID 136981577
4-methyl-1,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-8-one
CID 20872210
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 114791103

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one?
The IUPAC name of 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one (CID 147002754) is 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one.
What is the SMILES notation for 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one?
The canonical SMILES for 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one is O=C1C[NH2+]C=Nc2nc[nH]c21.
What is the InChIKey of 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one?
The InChIKey is ASIWDXWEDFFGPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6N4O/c11-4-1-7-2-9-6-5(4)8-3-10-6/h2-3H,1H2,(H,7,9)(H,8,10)/p+1.
What are the key properties of 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one?
6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one has a molecular weight of 151.15 g/mol, XLogP of -1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-6-ium-8-one is sourced from PubChem (CID 147002754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).