5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one

C12H9ClN2O2 — CID 117374900

IUPAC5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one
SMILESO=C=NC1(c2cc(Cl)cc3c2NC(=O)C3)CC1
InChIInChI=1S/C12H9ClN2O2/c13-8-3-7-4-10(17)15-11(7)9(5-8)12(1-2-12)14-6-16/h3,5H,1-2,4H2,(H,15,17)
InChIKeyDGWRJBFRNNHIJM-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.16
Rot. Bonds2

About 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one

5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one (PubChem CID 117374900) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one
PubChem CID117374900
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one
SMILESO=C=NC1(c2cc(Cl)cc3c2NC(=O)C3)CC1
InChIInChI=1S/C12H9ClN2O2/c13-8-3-7-4-10(17)15-11(7)9(5-8)12(1-2-12)14-6-16/h3,5H,1-2,4H2,(H,15,17)
InChIKeyDGWRJBFRNNHIJM-UHFFFAOYSA-N
XLogP2.16
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
CID 117408896
4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene
CID 117430682
1-bromo-4-chloro-2-fluoro-5-(1-isocyanatocyclopropyl)benzene
CID 117469626
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
5-chloro-1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylbenzene
CID 117418601
7-(4-aminobutyl)-5-chloro-1,3-dihydroindol-2-one
CID 82190651
7-[(E)-3-aminoprop-1-enyl]-5-chloro-1,3-dihydroindol-2-one
CID 117318863
7-(1-amino-2,2-dimethylpropyl)-5-chloro-1,3-dihydroindol-2-one
CID 82173346
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
3-(3-chlorophenyl)-3-isocyanatocyclobutan-1-one
CID 115033054
5-chloro-2-cyclopentyloxy-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117492686

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one?
The IUPAC name of 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one (CID 117374900) is 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one is O=C=NC1(c2cc(Cl)cc3c2NC(=O)C3)CC1.
What is the InChIKey of 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one?
The InChIKey is DGWRJBFRNNHIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-8-3-7-4-10(17)15-11(7)9(5-8)12(1-2-12)14-6-16/h3,5H,1-2,4H2,(H,15,17).
What are the key properties of 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one?
5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one has a molecular weight of 248.67 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(1-isocyanatocyclopropyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 117374900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).