(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride

C16H13ClINO — CID 87238689

IUPAC(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
SMILESO=C(Cl)[C@]1(c2ccccc2I)NCCc2ccccc21
InChIInChI=1S/C16H13ClINO/c17-15(20)16(13-7-3-4-8-14(13)18)12-6-2-1-5-11(12)9-10-19-16/h1-8,19H,9-10H2/t16-/m0/s1
InChIKeyLXMMVOIQNGJWTO-INIZCTEOSA-N
MW397.64 g/mol
LogP3.45
Rot. Bonds2

About (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride

(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride (PubChem CID 87238689) has the molecular formula C16H13ClINO and a molecular weight of 397.64 g/mol. Its IUPAC name is (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride.

Molecular Properties

Compound Name(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
PubChem CID87238689
Molecular FormulaC16H13ClINO
Molecular Weight397.64 g/mol
Exact Mass396.97
IUPAC Name(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
SMILESO=C(Cl)[C@]1(c2ccccc2I)NCCc2ccccc21
InChIInChI=1S/C16H13ClINO/c17-15(20)16(13-7-3-4-8-14(13)18)12-6-2-1-5-11(12)9-10-19-16/h1-8,19H,9-10H2/t16-/m0/s1
InChIKeyLXMMVOIQNGJWTO-INIZCTEOSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride?
The IUPAC name of (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride (CID 87238689) is (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride.
What is the SMILES notation for (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride?
The canonical SMILES for (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride is O=C(Cl)[C@]1(c2ccccc2I)NCCc2ccccc21.
What is the InChIKey of (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride?
The InChIKey is LXMMVOIQNGJWTO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13ClINO/c17-15(20)16(13-7-3-4-8-14(13)18)12-6-2-1-5-11(12)9-10-19-16/h1-8,19H,9-10H2/t16-/m0/s1.
What are the key properties of (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride?
(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride has a molecular weight of 397.64 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride is sourced from PubChem (CID 87238689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).