1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one

C16H13ClN2O2 — CID 91326684

IUPAC1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1NC(Cl)c2ccccc2C1/C=N/c1cccc(O)c1
InChIInChI=1S/C16H13ClN2O2/c17-15-13-7-2-1-6-12(13)14(16(21)19-15)9-18-10-4-3-5-11(20)8-10/h1-9,14-15,20H,(H,19,21)/b18-9+
InChIKeyIPTUMPJBAJXRHF-GIJQJNRQSA-N
MW300.75 g/mol
LogP3.25
Rot. Bonds2

About 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one

1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 91326684) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID91326684
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1NC(Cl)c2ccccc2C1/C=N/c1cccc(O)c1
InChIInChI=1S/C16H13ClN2O2/c17-15-13-7-2-1-6-12(13)14(16(21)19-15)9-18-10-4-3-5-11(20)8-10/h1-9,14-15,20H,(H,19,21)/b18-9+
InChIKeyIPTUMPJBAJXRHF-GIJQJNRQSA-N
XLogP3.25
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 91326684) is 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one is O=C1NC(Cl)c2ccccc2C1/C=N/c1cccc(O)c1.
What is the InChIKey of 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is IPTUMPJBAJXRHF-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-15-13-7-2-1-6-12(13)14(16(21)19-15)9-18-10-4-3-5-11(20)8-10/h1-9,14-15,20H,(H,19,21)/b18-9+.
What are the key properties of 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 300.75 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3-hydroxyphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 91326684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).