4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde

C9H10BrNO4 — CID 16722255

IUPAC4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde
SMILESCC12OC(=O)C1(C=O)NC(=O)C2CCBr
InChIInChI=1S/C9H10BrNO4/c1-8-5(2-3-10)6(13)11-9(8,4-12)7(14)15-8/h4-5H,2-3H2,1H3,(H,11,13)
InChIKeyPFLBELFXDZYETN-UHFFFAOYSA-N
MW276.09 g/mol
LogP-0.23
Rot. Bonds3

About 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde

4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde (PubChem CID 16722255) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde
PubChem CID16722255
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde
SMILESCC12OC(=O)C1(C=O)NC(=O)C2CCBr
InChIInChI=1S/C9H10BrNO4/c1-8-5(2-3-10)6(13)11-9(8,4-12)7(14)15-8/h4-5H,2-3H2,1H3,(H,11,13)
InChIKeyPFLBELFXDZYETN-UHFFFAOYSA-N
XLogP-0.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-5-methyl-1-[(E)-prop-1-enyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 143575952
4-(2-bromoethyl)-1-(cyclohex-2-ene-1-carbonyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 24965485
(1R,5S)-4-(2-bromoethyl)-1-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11739831
(1S,4R,5S)-4-(2-bromoethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 163062838
(1R,4R,5S)-4-(2-bromoethyl)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158386397
(5S)-1-(cyclohex-2-en-1-ylmethyl)-4-(2-hydroxyethyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 143895287
4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 72771140
(1S,5R)-4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 156566401
(1S,4R,5S)-4-(2-bromoethyl)-1,5,7-trimethyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one;[(1S)-cyclohex-2-en-1-yl]methanol
CID 143238625
(2R,3S,4R)-4-(2-bromoethyl)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CID 143425391
(1R,4R,5S)-4-(2-chloroethyl)-1-(1-hydroxyhept-6-enyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 145491187
(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 11229802

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde?
The IUPAC name of 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde (CID 16722255) is 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde.
What is the SMILES notation for 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde?
The canonical SMILES for 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde is CC12OC(=O)C1(C=O)NC(=O)C2CCBr.
What is the InChIKey of 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde?
The InChIKey is PFLBELFXDZYETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-8-5(2-3-10)6(13)11-9(8,4-12)7(14)15-8/h4-5H,2-3H2,1H3,(H,11,13).
What are the key properties of 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde?
4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde has a molecular weight of 276.09 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptane-1-carbaldehyde is sourced from PubChem (CID 16722255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).