1,3-diazepane-1-carbaldehyde

C6H12N2O — CID 91255378

IUPAC1,3-diazepane-1-carbaldehyde
SMILESO=CN1CCCCNC1
InChIInChI=1S/C6H12N2O/c9-6-8-4-2-1-3-7-5-8/h6-7H,1-5H2
InChIKeyXNQZDJANJXFRPW-UHFFFAOYSA-N
MW128.18 g/mol
LogP-0.21
Rot. Bonds1

About 1,3-diazepane-1-carbaldehyde

1,3-diazepane-1-carbaldehyde (PubChem CID 91255378) has the molecular formula C6H12N2O and a molecular weight of 128.18 g/mol. Its IUPAC name is 1,3-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name1,3-diazepane-1-carbaldehyde
PubChem CID91255378
Molecular FormulaC6H12N2O
Molecular Weight128.18 g/mol
Exact Mass128.09
IUPAC Name1,3-diazepane-1-carbaldehyde
SMILESO=CN1CCCCNC1
InChIInChI=1S/C6H12N2O/c9-6-8-4-2-1-3-7-5-8/h6-7H,1-5H2
InChIKeyXNQZDJANJXFRPW-UHFFFAOYSA-N
XLogP-0.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7-diazacyclododecane-1-carbaldehyde
CID 123495230
1-ethenyl-1,3-diazinane
CID 54013702
1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarbaldehyde
CID 59865490
1,4,7,10-tetrazacyclododecane-1,7-dicarbaldehyde
CID 88945771
1,3-diazocan-1-amine
CID 67336202
dimethyl sulfate;pyrrolidine-1-carbaldehyde
CID 88629483
1-ethyl-1,3-diazepane
CID 91576185
ethane;piperidine-1-carbaldehyde;propane
CID 170585838
piperidine-1-carbaldehyde;prop-1-ene
CID 145368604
1-oxa-3,8-diazaspiro[5.5]undecane-3-carbaldehyde
CID 123683284
methyl 1,3-diazepane-1-carboxylate
CID 151695586
oxophosphanium;pyrrolidine
CID 160540028

Frequently Asked Questions

What is the IUPAC name of 1,3-diazepane-1-carbaldehyde?
The IUPAC name of 1,3-diazepane-1-carbaldehyde (CID 91255378) is 1,3-diazepane-1-carbaldehyde.
What is the SMILES notation for 1,3-diazepane-1-carbaldehyde?
The canonical SMILES for 1,3-diazepane-1-carbaldehyde is O=CN1CCCCNC1.
What is the InChIKey of 1,3-diazepane-1-carbaldehyde?
The InChIKey is XNQZDJANJXFRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c9-6-8-4-2-1-3-7-5-8/h6-7H,1-5H2.
What are the key properties of 1,3-diazepane-1-carbaldehyde?
1,3-diazepane-1-carbaldehyde has a molecular weight of 128.18 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazepane-1-carbaldehyde is sourced from PubChem (CID 91255378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).