5-chloro-1H-isochromen-4-imine

C9H8ClNO — CID 134228298

IUPAC5-chloro-1H-isochromen-4-imine
SMILES[H]/N=C1\COCc2cccc(Cl)c21
InChIInChI=1S/C9H8ClNO/c10-7-3-1-2-6-4-12-5-8(11)9(6)7/h1-3,11H,4-5H2/b11-8+
InChIKeyJHQKOYANCAWDAZ-DHZHZOJOSA-N
MW181.62 g/mol
LogP2.24
Rot. Bonds

About 5-chloro-1H-isochromen-4-imine

5-chloro-1H-isochromen-4-imine (PubChem CID 134228298) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 5-chloro-1H-isochromen-4-imine.

Molecular Properties

Compound Name5-chloro-1H-isochromen-4-imine
PubChem CID134228298
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name5-chloro-1H-isochromen-4-imine
SMILES[H]/N=C1\COCc2cccc(Cl)c21
InChIInChI=1S/C9H8ClNO/c10-7-3-1-2-6-4-12-5-8(11)9(6)7/h1-3,11H,4-5H2/b11-8+
InChIKeyJHQKOYANCAWDAZ-DHZHZOJOSA-N
XLogP2.24
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-isochromen-4-imine?
The IUPAC name of 5-chloro-1H-isochromen-4-imine (CID 134228298) is 5-chloro-1H-isochromen-4-imine.
What is the SMILES notation for 5-chloro-1H-isochromen-4-imine?
The canonical SMILES for 5-chloro-1H-isochromen-4-imine is [H]/N=C1\COCc2cccc(Cl)c21.
What is the InChIKey of 5-chloro-1H-isochromen-4-imine?
The InChIKey is JHQKOYANCAWDAZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-7-3-1-2-6-4-12-5-8(11)9(6)7/h1-3,11H,4-5H2/b11-8+.
What are the key properties of 5-chloro-1H-isochromen-4-imine?
5-chloro-1H-isochromen-4-imine has a molecular weight of 181.62 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-isochromen-4-imine is sourced from PubChem (CID 134228298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).