2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide

C13H14ClN3O — CID 169366988

IUPAC2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide
SMILESN/C(CCl)=N/c1cccc2c1C(=O)N(C1CC1)C2
InChIInChI=1S/C13H14ClN3O/c14-6-11(15)16-10-3-1-2-8-7-17(9-4-5-9)13(18)12(8)10/h1-3,9H,4-7H2,(H2,15,16)
InChIKeyQCNWNSKVQBRUIT-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.03
Rot. Bonds3

About 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide

2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide (PubChem CID 169366988) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide
PubChem CID169366988
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide
SMILESN/C(CCl)=N/c1cccc2c1C(=O)N(C1CC1)C2
InChIInChI=1S/C13H14ClN3O/c14-6-11(15)16-10-3-1-2-8-7-17(9-4-5-9)13(18)12(8)10/h1-3,9H,4-7H2,(H2,15,16)
InChIKeyQCNWNSKVQBRUIT-UHFFFAOYSA-N
XLogP2.03
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide (CID 169366988) is 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide is N/C(CCl)=N/c1cccc2c1C(=O)N(C1CC1)C2.
What is the InChIKey of 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide?
The InChIKey is QCNWNSKVQBRUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-6-11(15)16-10-3-1-2-8-7-17(9-4-5-9)13(18)12(8)10/h1-3,9H,4-7H2,(H2,15,16).
What are the key properties of 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide?
2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide has a molecular weight of 263.73 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(2-cyclopropyl-3-oxo-1H-isoindol-4-yl)ethanimidamide is sourced from PubChem (CID 169366988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).