2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide

C18H24ClN3O3 — CID 177243621

IUPAC2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide
SMILESCCCC(C=O)N1Cc2c(Cl)cc(C3(N)CC3)cc2C1=O.CNC=O
InChIInChI=1S/C16H19ClN2O2.C2H5NO/c1-2-3-11(9-20)19-8-13-12(15(19)21)6-10(7-14(13)17)16(18)4-5-16;1-3-2-4/h6-7,9,11H,2-5,8,18H2,1H3;2H,1H3,(H,3,4)
InChIKeySCNOCQJFQABRTR-UHFFFAOYSA-N
MW365.86 g/mol
LogP1.97
Rot. Bonds6

About 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide

2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide (PubChem CID 177243621) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide.

Molecular Properties

Compound Name2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide
PubChem CID177243621
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide
SMILESCCCC(C=O)N1Cc2c(Cl)cc(C3(N)CC3)cc2C1=O.CNC=O
InChIInChI=1S/C16H19ClN2O2.C2H5NO/c1-2-3-11(9-20)19-8-13-12(15(19)21)6-10(7-14(13)17)16(18)4-5-16;1-3-2-4/h6-7,9,11H,2-5,8,18H2,1H3;2H,1H3,(H,3,4)
InChIKeySCNOCQJFQABRTR-UHFFFAOYSA-N
XLogP1.97
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide?
The IUPAC name of 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide (CID 177243621) is 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide.
What is the SMILES notation for 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide?
The canonical SMILES for 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide is CCCC(C=O)N1Cc2c(Cl)cc(C3(N)CC3)cc2C1=O.CNC=O.
What is the InChIKey of 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide?
The InChIKey is SCNOCQJFQABRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2.C2H5NO/c1-2-3-11(9-20)19-8-13-12(15(19)21)6-10(7-14(13)17)16(18)4-5-16;1-3-2-4/h6-7,9,11H,2-5,8,18H2,1H3;2H,1H3,(H,3,4).
What are the key properties of 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide?
2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide has a molecular weight of 365.86 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide is sourced from PubChem (CID 177243621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).