8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile

C11H5BrCl2N2 — CID 170753057

IUPAC8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile
SMILESCc1c(Cl)nc2c(Br)cc(Cl)cc2c1C#N
InChIInChI=1S/C11H5BrCl2N2/c1-5-8(4-15)7-2-6(13)3-9(12)10(7)16-11(5)14/h2-3H,1H3
InChIKeySZMNGYUSLJWAQZ-UHFFFAOYSA-N
MW315.99 g/mol
LogP4.48
Rot. Bonds

About 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile

8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile (PubChem CID 170753057) has the molecular formula C11H5BrCl2N2 and a molecular weight of 315.99 g/mol. Its IUPAC name is 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile.

Molecular Properties

Compound Name8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile
PubChem CID170753057
Molecular FormulaC11H5BrCl2N2
Molecular Weight315.99 g/mol
Exact Mass313.90
IUPAC Name8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile
SMILESCc1c(Cl)nc2c(Br)cc(Cl)cc2c1C#N
InChIInChI=1S/C11H5BrCl2N2/c1-5-8(4-15)7-2-6(13)3-9(12)10(7)16-11(5)14/h2-3H,1H3
InChIKeySZMNGYUSLJWAQZ-UHFFFAOYSA-N
XLogP4.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.99
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile?
The IUPAC name of 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile (CID 170753057) is 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile.
What is the SMILES notation for 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile?
The canonical SMILES for 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile is Cc1c(Cl)nc2c(Br)cc(Cl)cc2c1C#N.
What is the InChIKey of 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile?
The InChIKey is SZMNGYUSLJWAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrCl2N2/c1-5-8(4-15)7-2-6(13)3-9(12)10(7)16-11(5)14/h2-3H,1H3.
What are the key properties of 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile?
8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile has a molecular weight of 315.99 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,6-dichloro-3-methylquinoline-4-carbonitrile is sourced from PubChem (CID 170753057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).