2-iodo-2-quinolin-4-ylacetonitrile

C11H7IN2 — CID 57075736

IUPAC2-iodo-2-quinolin-4-ylacetonitrile
SMILESN#CC(I)c1ccnc2ccccc12
InChIInChI=1S/C11H7IN2/c12-10(7-13)8-5-6-14-11-4-2-1-3-9(8)11/h1-6,10H
InChIKeyXYZSIHMLWALEFR-UHFFFAOYSA-N
MW294.10 g/mol
LogP3.23
Rot. Bonds1

About 2-iodo-2-quinolin-4-ylacetonitrile

2-iodo-2-quinolin-4-ylacetonitrile (PubChem CID 57075736) has the molecular formula C11H7IN2 and a molecular weight of 294.10 g/mol. Its IUPAC name is 2-iodo-2-quinolin-4-ylacetonitrile.

Molecular Properties

Compound Name2-iodo-2-quinolin-4-ylacetonitrile
PubChem CID57075736
Molecular FormulaC11H7IN2
Molecular Weight294.10 g/mol
Exact Mass293.97
IUPAC Name2-iodo-2-quinolin-4-ylacetonitrile
SMILESN#CC(I)c1ccnc2ccccc12
InChIInChI=1S/C11H7IN2/c12-10(7-13)8-5-6-14-11-4-2-1-3-9(8)11/h1-6,10H
InChIKeyXYZSIHMLWALEFR-UHFFFAOYSA-N
XLogP3.23
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 160608048
CID 160608048
1-quinolin-4-ylethanamine;dihydrochloride
CID 69169049
[4-[4-[amino(quinolin-4-yl)methyl]phenyl]phenyl]-quinolin-4-ylmethanamine;hydrate
CID 67722730
2-quinolin-4-ylpropanal
CID 54154941
(1R)-1-quinolin-4-ylprop-2-en-1-amine;hydrochloride
CID 171216982
(1S)-1-quinolin-4-ylpropan-1-amine;hydrochloride
CID 171236618
[3-[amino(quinolin-4-yl)methyl]phenyl]-quinolin-4-ylmethanamine
CID 67722769
2-quinolin-4-ylpropanoic acid
CID 127018626
3-amino-2-quinolin-4-ylpropan-1-ol
CID 63215939
(1S)-3,3-difluoro-1-quinolin-4-ylpropan-1-amine
CID 171313405
5-(1-iodoethyl)quinoline
CID 130224458
(2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile
CID 129386383

Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-quinolin-4-ylacetonitrile?
The IUPAC name of 2-iodo-2-quinolin-4-ylacetonitrile (CID 57075736) is 2-iodo-2-quinolin-4-ylacetonitrile.
What is the SMILES notation for 2-iodo-2-quinolin-4-ylacetonitrile?
The canonical SMILES for 2-iodo-2-quinolin-4-ylacetonitrile is N#CC(I)c1ccnc2ccccc12.
What is the InChIKey of 2-iodo-2-quinolin-4-ylacetonitrile?
The InChIKey is XYZSIHMLWALEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7IN2/c12-10(7-13)8-5-6-14-11-4-2-1-3-9(8)11/h1-6,10H.
What are the key properties of 2-iodo-2-quinolin-4-ylacetonitrile?
2-iodo-2-quinolin-4-ylacetonitrile has a molecular weight of 294.10 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-quinolin-4-ylacetonitrile is sourced from PubChem (CID 57075736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).