6H-1,4-diazepine-2-carbaldehyde

C6H6N2O — CID 54175443

IUPAC6H-1,4-diazepine-2-carbaldehyde
SMILESO=CC1=CN=CCC=N1
InChIInChI=1S/C6H6N2O/c9-5-6-4-7-2-1-3-8-6/h2-5H,1H2
InChIKeyOXZQHTMKDQIRRM-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.57
Rot. Bonds1

About 6H-1,4-diazepine-2-carbaldehyde

6H-1,4-diazepine-2-carbaldehyde (PubChem CID 54175443) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 6H-1,4-diazepine-2-carbaldehyde.

Molecular Properties

Compound Name6H-1,4-diazepine-2-carbaldehyde
PubChem CID54175443
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name6H-1,4-diazepine-2-carbaldehyde
SMILESO=CC1=CN=CCC=N1
InChIInChI=1S/C6H6N2O/c9-5-6-4-7-2-1-3-8-6/h2-5H,1H2
InChIKeyOXZQHTMKDQIRRM-UHFFFAOYSA-N
XLogP0.57
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-2-(2-fluoroethylideneamino)prop-2-enal
CID 164166773
2-(Ethylideneamino)prop-2-enal
CID 123382731
(Z)-2-amino-3-(ethylideneamino)prop-2-enal
CID 130413954
(Z)-2-(ethylideneamino)-3-(methylideneamino)prop-2-enal
CID 164150880
2H-1,4-diazepine-5-carbaldehyde
CID 173635458
(Z)-2,3-bis(methylideneamino)prop-2-enal
CID 143336149

Frequently Asked Questions

What is the IUPAC name of 6H-1,4-diazepine-2-carbaldehyde?
The IUPAC name of 6H-1,4-diazepine-2-carbaldehyde (CID 54175443) is 6H-1,4-diazepine-2-carbaldehyde.
What is the SMILES notation for 6H-1,4-diazepine-2-carbaldehyde?
The canonical SMILES for 6H-1,4-diazepine-2-carbaldehyde is O=CC1=CN=CCC=N1.
What is the InChIKey of 6H-1,4-diazepine-2-carbaldehyde?
The InChIKey is OXZQHTMKDQIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c9-5-6-4-7-2-1-3-8-6/h2-5H,1H2.
What are the key properties of 6H-1,4-diazepine-2-carbaldehyde?
6H-1,4-diazepine-2-carbaldehyde has a molecular weight of 122.13 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-1,4-diazepine-2-carbaldehyde is sourced from PubChem (CID 54175443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).