3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide

C12H11Cl3N2O2 — CID 86031726

IUPAC3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide
SMILESN#CC(NC(=O)c1cc(Cl)cc(Cl)c1)OCCCCl
InChIInChI=1S/C12H11Cl3N2O2/c13-2-1-3-19-11(7-16)17-12(18)8-4-9(14)6-10(15)5-8/h4-6,11H,1-3H2,(H,17,18)
InChIKeyJUSPJHGXMGCKNR-UHFFFAOYSA-N
MW321.59 g/mol
LogP3.22
Rot. Bonds6

About 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide

3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide (PubChem CID 86031726) has the molecular formula C12H11Cl3N2O2 and a molecular weight of 321.59 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide
PubChem CID86031726
Molecular FormulaC12H11Cl3N2O2
Molecular Weight321.59 g/mol
Exact Mass319.99
IUPAC Name3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide
SMILESN#CC(NC(=O)c1cc(Cl)cc(Cl)c1)OCCCCl
InChIInChI=1S/C12H11Cl3N2O2/c13-2-1-3-19-11(7-16)17-12(18)8-4-9(14)6-10(15)5-8/h4-6,11H,1-3H2,(H,17,18)
InChIKeyJUSPJHGXMGCKNR-UHFFFAOYSA-N
XLogP3.22
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[cyano(2-fluoroethoxy)methyl]benzamide
CID 14181818
3,5-dichloro-N-(5-chloropentan-2-yl)benzamide
CID 114305934
3,4-dichloro-N-[cyano(ethoxy)methyl]benzamide
CID 131860579
3,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183248
N-[cyano(ethoxy)methyl]-3,4-dimethoxybenzamide
CID 131860566
3,5-dichloro-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 30481549
3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
CID 81007451
4-bromo-N-[cyano(prop-2-ynoxy)methyl]benzamide
CID 13489209
3,5-dichloro-N-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 15906509
methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
CID 124571933
3,5-dichlorobenzohydrazide
CID 2735966
3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79252918

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide (CID 86031726) is 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide is N#CC(NC(=O)c1cc(Cl)cc(Cl)c1)OCCCCl.
What is the InChIKey of 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide?
The InChIKey is JUSPJHGXMGCKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2O2/c13-2-1-3-19-11(7-16)17-12(18)8-4-9(14)6-10(15)5-8/h4-6,11H,1-3H2,(H,17,18).
What are the key properties of 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide?
3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide has a molecular weight of 321.59 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-chloropropoxy(cyano)methyl]benzamide is sourced from PubChem (CID 86031726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).