5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile

C16H13ClN2 — CID 114063521

IUPAC5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile
SMILESN#Cc1cc(CCl)ccc1N1CCc2ccccc21
InChIInChI=1S/C16H13ClN2/c17-10-12-5-6-16(14(9-12)11-18)19-8-7-13-3-1-2-4-15(13)19/h1-6,9H,7-8,10H2
InChIKeyVUVIBHZAFVPAEC-UHFFFAOYSA-N
MW268.75 g/mol
LogP3.99
Rot. Bonds2

About 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile

5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile (PubChem CID 114063521) has the molecular formula C16H13ClN2 and a molecular weight of 268.75 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile
PubChem CID114063521
Molecular FormulaC16H13ClN2
Molecular Weight268.75 g/mol
Exact Mass268.08
IUPAC Name5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile
SMILESN#Cc1cc(CCl)ccc1N1CCc2ccccc21
InChIInChI=1S/C16H13ClN2/c17-10-12-5-6-16(14(9-12)11-18)19-8-7-13-3-1-2-4-15(13)19/h1-6,9H,7-8,10H2
InChIKeyVUVIBHZAFVPAEC-UHFFFAOYSA-N
XLogP3.99
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
CID 55195565
1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 81152279
2-bromo-4-(2,3-dihydroindol-1-yl)-3-fluorobenzonitrile
CID 107533105
2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
CID 21297635
1-[4-(chloromethyl)-2-pyridinyl]-2,3-dihydroindole
CID 61256792
1-[2-(chloromethyl)-4-nitrophenyl]-2,3-dihydroindole
CID 28964405
1-[4-bromo-2-(chloromethyl)phenyl]-2,3-dihydroindole
CID 114061498
5-fluoro-2-(6-fluoro-2,3-dihydroindol-1-yl)benzonitrile
CID 103495541
3-[2-chloro-4-(chloromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 81151554
4-chloro-2-(3,4-dihydro-2H-quinolin-1-yl)benzonitrile
CID 63511425
1-[4-(chloromethyl)phenyl]-3,4-dihydro-2H-quinoline
CID 28946417
1-[2-(chloromethyl)-3-fluorophenyl]-2,3-dihydroindole
CID 114065374

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile?
The IUPAC name of 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile (CID 114063521) is 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile.
What is the SMILES notation for 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile?
The canonical SMILES for 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile is N#Cc1cc(CCl)ccc1N1CCc2ccccc21.
What is the InChIKey of 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile?
The InChIKey is VUVIBHZAFVPAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2/c17-10-12-5-6-16(14(9-12)11-18)19-8-7-13-3-1-2-4-15(13)19/h1-6,9H,7-8,10H2.
What are the key properties of 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile?
5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile has a molecular weight of 268.75 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(2,3-dihydroindol-1-yl)benzonitrile is sourced from PubChem (CID 114063521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).