7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal

C12H17NO3 — CID 23289990

IUPAC7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal
SMILESO=CCCCCCCN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H17NO3/c14-7-5-3-1-2-4-6-13-11(15)9-8-10(9)12(13)16/h7,9-10H,1-6,8H2
InChIKeyZSQJYVCNCSPYGX-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.14
Rot. Bonds7

About 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal

7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal (PubChem CID 23289990) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal.

Molecular Properties

Compound Name7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal
PubChem CID23289990
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal
SMILESO=CCCCCCCN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H17NO3/c14-7-5-3-1-2-4-6-13-11(15)9-8-10(9)12(13)16/h7,9-10H,1-6,8H2
InChIKeyZSQJYVCNCSPYGX-UHFFFAOYSA-N
XLogP1.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal?
The IUPAC name of 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal (CID 23289990) is 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal.
What is the SMILES notation for 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal?
The canonical SMILES for 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal is O=CCCCCCCN1C(=O)C2CC2C1=O.
What is the InChIKey of 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal?
The InChIKey is ZSQJYVCNCSPYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-7-5-3-1-2-4-6-13-11(15)9-8-10(9)12(13)16/h7,9-10H,1-6,8H2.
What are the key properties of 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal?
7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal has a molecular weight of 223.27 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal is sourced from PubChem (CID 23289990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).