benzonitrile;4-bromo-3-iodoquinoline

C16H10BrIN2 — CID 175074751

IUPACbenzonitrile;4-bromo-3-iodoquinoline
SMILESBrc1c(I)cnc2ccccc12.N#Cc1ccccc1
InChIInChI=1S/C9H5BrIN.C7H5N/c10-9-6-3-1-2-4-8(6)12-5-7(9)11;8-6-7-4-2-1-3-5-7/h1-5H;1-5H
InChIKeyKVALFCOFOZKKLR-UHFFFAOYSA-N
MW437.08 g/mol
LogP5.16
Rot. Bonds

About benzonitrile;4-bromo-3-iodoquinoline

benzonitrile;4-bromo-3-iodoquinoline (PubChem CID 175074751) has the molecular formula C16H10BrIN2 and a molecular weight of 437.08 g/mol. Its IUPAC name is benzonitrile;4-bromo-3-iodoquinoline.

Molecular Properties

Compound Namebenzonitrile;4-bromo-3-iodoquinoline
PubChem CID175074751
Molecular FormulaC16H10BrIN2
Molecular Weight437.08 g/mol
Exact Mass435.91
IUPAC Namebenzonitrile;4-bromo-3-iodoquinoline
SMILESBrc1c(I)cnc2ccccc12.N#Cc1ccccc1
InChIInChI=1S/C9H5BrIN.C7H5N/c10-9-6-3-1-2-4-8(6)12-5-7(9)11;8-6-7-4-2-1-3-5-7/h1-5H;1-5H
InChIKeyKVALFCOFOZKKLR-UHFFFAOYSA-N
XLogP5.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.08
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzonitrile;hydron;fluoride
CID 22022751
(14N)benzonitrile
CID 102268532
3-chloroquinoline-4-carbonitrile
CID 119084140
benzonitrile;hypoiodous acid
CID 174504508
3-bromo-4-chloroquinoline-6-carbonitrile
CID 22647192
4-(2-iodophenoxy)quinoline-3-carbonitrile
CID 43669253
bis(benzonitrile);dibromonickel
CID 22599309
4-bromo-3-propan-2-ylquinoline
CID 155647294
sodium;benzonitrile;hydroxide
CID 174884418
tetrakis(benzonitrile);palladium(2+);dichloride
CID 173091067
5-bromoquinoline-6-carbonitrile
CID 175111450
4-(methylamino)quinoline-3-carbonitrile
CID 43668892

Frequently Asked Questions

What is the IUPAC name of benzonitrile;4-bromo-3-iodoquinoline?
The IUPAC name of benzonitrile;4-bromo-3-iodoquinoline (CID 175074751) is benzonitrile;4-bromo-3-iodoquinoline.
What is the SMILES notation for benzonitrile;4-bromo-3-iodoquinoline?
The canonical SMILES for benzonitrile;4-bromo-3-iodoquinoline is Brc1c(I)cnc2ccccc12.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;4-bromo-3-iodoquinoline?
The InChIKey is KVALFCOFOZKKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrIN.C7H5N/c10-9-6-3-1-2-4-8(6)12-5-7(9)11;8-6-7-4-2-1-3-5-7/h1-5H;1-5H.
What are the key properties of benzonitrile;4-bromo-3-iodoquinoline?
benzonitrile;4-bromo-3-iodoquinoline has a molecular weight of 437.08 g/mol, XLogP of 5.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;4-bromo-3-iodoquinoline is sourced from PubChem (CID 175074751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).