7-amino-4-chloro-2,3-dihydroisoindol-1-one

C8H7ClN2O — CID 129137533

IUPAC7-amino-4-chloro-2,3-dihydroisoindol-1-one
SMILESNc1ccc(Cl)c2c1C(=O)NC2
InChIInChI=1S/C8H7ClN2O/c9-5-1-2-6(10)7-4(5)3-11-8(7)12/h1-2H,3,10H2,(H,11,12)
InChIKeyOHIMSIPWYQQONK-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.17
Rot. Bonds

About 7-amino-4-chloro-2,3-dihydroisoindol-1-one

7-amino-4-chloro-2,3-dihydroisoindol-1-one (PubChem CID 129137533) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 7-amino-4-chloro-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-amino-4-chloro-2,3-dihydroisoindol-1-one
PubChem CID129137533
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name7-amino-4-chloro-2,3-dihydroisoindol-1-one
SMILESNc1ccc(Cl)c2c1C(=O)NC2
InChIInChI=1S/C8H7ClN2O/c9-5-1-2-6(10)7-4(5)3-11-8(7)12/h1-2H,3,10H2,(H,11,12)
InChIKeyOHIMSIPWYQQONK-UHFFFAOYSA-N
XLogP1.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-chloro-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-amino-4-chloro-2,3-dihydroisoindol-1-one (CID 129137533) is 7-amino-4-chloro-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-amino-4-chloro-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-amino-4-chloro-2,3-dihydroisoindol-1-one is Nc1ccc(Cl)c2c1C(=O)NC2.
What is the InChIKey of 7-amino-4-chloro-2,3-dihydroisoindol-1-one?
The InChIKey is OHIMSIPWYQQONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c9-5-1-2-6(10)7-4(5)3-11-8(7)12/h1-2H,3,10H2,(H,11,12).
What are the key properties of 7-amino-4-chloro-2,3-dihydroisoindol-1-one?
7-amino-4-chloro-2,3-dihydroisoindol-1-one has a molecular weight of 182.61 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-chloro-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 129137533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).