2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline

C13H10Cl2IN — CID 118022420

IUPAC2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline
SMILESClc1nc2ccc(I)cc2c(Cl)c1CC1CC1
InChIInChI=1S/C13H10Cl2IN/c14-12-9-6-8(16)3-4-11(9)17-13(15)10(12)5-7-1-2-7/h3-4,6-7H,1-2,5H2
InChIKeyHTLBJFLLTBLWDZ-UHFFFAOYSA-N
MW378.04 g/mol
LogP5.10
Rot. Bonds2

About 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline

2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline (PubChem CID 118022420) has the molecular formula C13H10Cl2IN and a molecular weight of 378.04 g/mol. Its IUPAC name is 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline.

Molecular Properties

Compound Name2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline
PubChem CID118022420
Molecular FormulaC13H10Cl2IN
Molecular Weight378.04 g/mol
Exact Mass376.92
IUPAC Name2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline
SMILESClc1nc2ccc(I)cc2c(Cl)c1CC1CC1
InChIInChI=1S/C13H10Cl2IN/c14-12-9-6-8(16)3-4-11(9)17-13(15)10(12)5-7-1-2-7/h3-4,6-7H,1-2,5H2
InChIKeyHTLBJFLLTBLWDZ-UHFFFAOYSA-N
XLogP5.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.04
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline?
The IUPAC name of 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline (CID 118022420) is 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline.
What is the SMILES notation for 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline?
The canonical SMILES for 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline is Clc1nc2ccc(I)cc2c(Cl)c1CC1CC1.
What is the InChIKey of 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline?
The InChIKey is HTLBJFLLTBLWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2IN/c14-12-9-6-8(16)3-4-11(9)17-13(15)10(12)5-7-1-2-7/h3-4,6-7H,1-2,5H2.
What are the key properties of 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline?
2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline has a molecular weight of 378.04 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(cyclopropylmethyl)-6-iodoquinoline is sourced from PubChem (CID 118022420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).