3-(2,4,5-trichloroanilino)pentanenitrile

C11H11Cl3N2 — CID 43368249

IUPAC3-(2,4,5-trichloroanilino)pentanenitrile
SMILESCCC(CC#N)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3N2/c1-2-7(3-4-15)16-11-6-9(13)8(12)5-10(11)14/h5-7,16H,2-3H2,1H3
InChIKeyGAPSHGFCVPAXRO-UHFFFAOYSA-N
MW277.58 g/mol
LogP4.75
Rot. Bonds4

About 3-(2,4,5-trichloroanilino)pentanenitrile

3-(2,4,5-trichloroanilino)pentanenitrile (PubChem CID 43368249) has the molecular formula C11H11Cl3N2 and a molecular weight of 277.58 g/mol. Its IUPAC name is 3-(2,4,5-trichloroanilino)pentanenitrile.

Molecular Properties

Compound Name3-(2,4,5-trichloroanilino)pentanenitrile
PubChem CID43368249
Molecular FormulaC11H11Cl3N2
Molecular Weight277.58 g/mol
Exact Mass276.00
IUPAC Name3-(2,4,5-trichloroanilino)pentanenitrile
SMILESCCC(CC#N)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3N2/c1-2-7(3-4-15)16-11-6-9(13)8(12)5-10(11)14/h5-7,16H,2-3H2,1H3
InChIKeyGAPSHGFCVPAXRO-UHFFFAOYSA-N
XLogP4.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-chloroanilino)pentanenitrile
CID 62915038
3-(2,5-difluoro-4-methylanilino)pentanenitrile
CID 103585766
3-(4-bromo-2-fluoroanilino)pentanenitrile
CID 43175166
3-[3-chloro-5-(trifluoromethyl)anilino]pentanenitrile
CID 116699483
2,4,5-trichloro-N-(4-methylpentan-2-yl)aniline
CID 43101719
3-(4-bromoanilino)pentanenitrile
CID 43368613
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
3-chloro-N-(1-cyanobutan-2-yl)-4-methylbenzamide
CID 63195232
3-(2-chloro-5-iodoanilino)butanenitrile
CID 130499003
3-(2,6-dibromoanilino)pentanenitrile
CID 107599042
2-(2,4,5-trichloroanilino)butanamide
CID 62901359
3-(2,4,5-trichlorophenoxy)pentanenitrile
CID 43175049

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trichloroanilino)pentanenitrile?
The IUPAC name of 3-(2,4,5-trichloroanilino)pentanenitrile (CID 43368249) is 3-(2,4,5-trichloroanilino)pentanenitrile.
What is the SMILES notation for 3-(2,4,5-trichloroanilino)pentanenitrile?
The canonical SMILES for 3-(2,4,5-trichloroanilino)pentanenitrile is CCC(CC#N)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4,5-trichloroanilino)pentanenitrile?
The InChIKey is GAPSHGFCVPAXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2/c1-2-7(3-4-15)16-11-6-9(13)8(12)5-10(11)14/h5-7,16H,2-3H2,1H3.
What are the key properties of 3-(2,4,5-trichloroanilino)pentanenitrile?
3-(2,4,5-trichloroanilino)pentanenitrile has a molecular weight of 277.58 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trichloroanilino)pentanenitrile is sourced from PubChem (CID 43368249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).