6-chloro-1,4-diazepane-2,5-dione

C5H7ClN2O2 — CID 90844463

IUPAC6-chloro-1,4-diazepane-2,5-dione
SMILESO=C1CNC(=O)C(Cl)CN1
InChIInChI=1S/C5H7ClN2O2/c6-3-1-7-4(9)2-8-5(3)10/h3H,1-2H2,(H,7,9)(H,8,10)
InChIKeyRECDGPGHZJBTAZ-UHFFFAOYSA-N
MW162.58 g/mol
LogP-1.16
Rot. Bonds

About 6-chloro-1,4-diazepane-2,5-dione

6-chloro-1,4-diazepane-2,5-dione (PubChem CID 90844463) has the molecular formula C5H7ClN2O2 and a molecular weight of 162.58 g/mol. Its IUPAC name is 6-chloro-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name6-chloro-1,4-diazepane-2,5-dione
PubChem CID90844463
Molecular FormulaC5H7ClN2O2
Molecular Weight162.58 g/mol
Exact Mass162.02
IUPAC Name6-chloro-1,4-diazepane-2,5-dione
SMILESO=C1CNC(=O)C(Cl)CN1
InChIInChI=1S/C5H7ClN2O2/c6-3-1-7-4(9)2-8-5(3)10/h3H,1-2H2,(H,7,9)(H,8,10)
InChIKeyRECDGPGHZJBTAZ-UHFFFAOYSA-N
XLogP-1.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.58
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1,4-diazepane-2,5-dione
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CID 71356739
aziridin-2-one
CID 158991665
8-amino-1,4-diazonane-2,5-dione
CID 20847830
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154446648
3-chloroazocan-2-one
CID 12706376
(5S)-5-ethylpiperazin-2-one
CID 93005355
(3S)-3-tert-butylpiperazine-2,5-dione
CID 2725052
5-(aminomethyl)piperidin-2-one
CID 10749203
(9R)-9-[(R)-anilino(phenyl)methyl]-1,4,7-triazecane-2,5,8-trione
CID 52943949
(5S)-5-cyclopentylpiperazin-2-one
CID 55252514
5-(trifluoromethyl)piperazin-2-one;hydrochloride
CID 146082989

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,4-diazepane-2,5-dione?
The IUPAC name of 6-chloro-1,4-diazepane-2,5-dione (CID 90844463) is 6-chloro-1,4-diazepane-2,5-dione.
What is the SMILES notation for 6-chloro-1,4-diazepane-2,5-dione?
The canonical SMILES for 6-chloro-1,4-diazepane-2,5-dione is O=C1CNC(=O)C(Cl)CN1.
What is the InChIKey of 6-chloro-1,4-diazepane-2,5-dione?
The InChIKey is RECDGPGHZJBTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O2/c6-3-1-7-4(9)2-8-5(3)10/h3H,1-2H2,(H,7,9)(H,8,10).
What are the key properties of 6-chloro-1,4-diazepane-2,5-dione?
6-chloro-1,4-diazepane-2,5-dione has a molecular weight of 162.58 g/mol, XLogP of -1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,4-diazepane-2,5-dione is sourced from PubChem (CID 90844463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).