2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde

C11H10BrClN2O2 — CID 168506365

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde
SMILESO=Cc1c(Cl)ccnc1N1CC(CBr)CC1=O
InChIInChI=1S/C11H10BrClN2O2/c12-4-7-3-10(17)15(5-7)11-8(6-16)9(13)1-2-14-11/h1-2,6-7H,3-5H2
InChIKeyDFVLTDRJMHLFTA-UHFFFAOYSA-N
MW317.57 g/mol
LogP2.30
Rot. Bonds3

About 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde (PubChem CID 168506365) has the molecular formula C11H10BrClN2O2 and a molecular weight of 317.57 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde
PubChem CID168506365
Molecular FormulaC11H10BrClN2O2
Molecular Weight317.57 g/mol
Exact Mass315.96
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde
SMILESO=Cc1c(Cl)ccnc1N1CC(CBr)CC1=O
InChIInChI=1S/C11H10BrClN2O2/c12-4-7-3-10(17)15(5-7)11-8(6-16)9(13)1-2-14-11/h1-2,6-7H,3-5H2
InChIKeyDFVLTDRJMHLFTA-UHFFFAOYSA-N
XLogP2.30
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.57
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbaldehyde
CID 168505901
1-(3-aminopyrazin-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506379
4-(bromomethyl)-1-(3-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168505869
4-(bromomethyl)-1-(1,7-naphthyridin-8-yl)pyrrolidin-2-one
CID 168506372
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-6-chloropyrimidine-5-carbaldehyde
CID 168661017
4-(aminomethyl)-1-(2,4-dichloro-3-pyridinyl)pyrrolidin-2-one
CID 168660485
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603
4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168505878
1-(3-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671870
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168505992
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde (CID 168506365) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde is O=Cc1c(Cl)ccnc1N1CC(CBr)CC1=O.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde?
The InChIKey is DFVLTDRJMHLFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O2/c12-4-7-3-10(17)15(5-7)11-8(6-16)9(13)1-2-14-11/h1-2,6-7H,3-5H2.
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde has a molecular weight of 317.57 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloropyridine-3-carbaldehyde is sourced from PubChem (CID 168506365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).