2-(2-bromopyrrolidin-1-yl)acetaldehyde

C6H10BrNO — CID 87887504

IUPAC2-(2-bromopyrrolidin-1-yl)acetaldehyde
SMILESO=CCN1CCCC1Br
InChIInChI=1S/C6H10BrNO/c7-6-2-1-3-8(6)4-5-9/h5-6H,1-4H2
InChIKeyRQTHDBCXVOESGN-UHFFFAOYSA-N
MW192.06 g/mol
LogP1.00
Rot. Bonds2

About 2-(2-bromopyrrolidin-1-yl)acetaldehyde

2-(2-bromopyrrolidin-1-yl)acetaldehyde (PubChem CID 87887504) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is 2-(2-bromopyrrolidin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-bromopyrrolidin-1-yl)acetaldehyde
PubChem CID87887504
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name2-(2-bromopyrrolidin-1-yl)acetaldehyde
SMILESO=CCN1CCCC1Br
InChIInChI=1S/C6H10BrNO/c7-6-2-1-3-8(6)4-5-9/h5-6H,1-4H2
InChIKeyRQTHDBCXVOESGN-UHFFFAOYSA-N
XLogP1.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopyrrolidin-1-yl)acetaldehyde?
The IUPAC name of 2-(2-bromopyrrolidin-1-yl)acetaldehyde (CID 87887504) is 2-(2-bromopyrrolidin-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2-bromopyrrolidin-1-yl)acetaldehyde?
The canonical SMILES for 2-(2-bromopyrrolidin-1-yl)acetaldehyde is O=CCN1CCCC1Br.
What is the InChIKey of 2-(2-bromopyrrolidin-1-yl)acetaldehyde?
The InChIKey is RQTHDBCXVOESGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO/c7-6-2-1-3-8(6)4-5-9/h5-6H,1-4H2.
What are the key properties of 2-(2-bromopyrrolidin-1-yl)acetaldehyde?
2-(2-bromopyrrolidin-1-yl)acetaldehyde has a molecular weight of 192.06 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopyrrolidin-1-yl)acetaldehyde is sourced from PubChem (CID 87887504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).