5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide

C13H12ClIN2O — CID 113239852

IUPAC5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide
SMILESN#CCCN(C(=O)c1cc(Cl)ccc1I)C1CC1
InChIInChI=1S/C13H12ClIN2O/c14-9-2-5-12(15)11(8-9)13(18)17(7-1-6-16)10-3-4-10/h2,5,8,10H,1,3-4,7H2
InChIKeyAUTIVAKAASKOPO-UHFFFAOYSA-N
MW374.61 g/mol
LogP3.46
Rot. Bonds4

About 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide

5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide (PubChem CID 113239852) has the molecular formula C13H12ClIN2O and a molecular weight of 374.61 g/mol. Its IUPAC name is 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide.

Molecular Properties

Compound Name5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide
PubChem CID113239852
Molecular FormulaC13H12ClIN2O
Molecular Weight374.61 g/mol
Exact Mass373.97
IUPAC Name5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide
SMILESN#CCCN(C(=O)c1cc(Cl)ccc1I)C1CC1
InChIInChI=1S/C13H12ClIN2O/c14-9-2-5-12(15)11(8-9)13(18)17(7-1-6-16)10-3-4-10/h2,5,8,10H,1,3-4,7H2
InChIKeyAUTIVAKAASKOPO-UHFFFAOYSA-N
XLogP3.46
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 53.46
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

N-(3-bromopropyl)-5-chloro-N-cyclobutyl-2-iodobenzamide
CID 114029735
N-(azetidin-3-yl)-5-chloro-2-iodo-N-propylbenzamide
CID 114030457
4-chloro-N-(2-cyanoethyl)-N-cyclopropylpyridine-2-carboxamide
CID 61053675
N-(2-cyanoethyl)-N-cyclopropyl-2-iodo-3-methylbenzamide
CID 113239856
2-chloro-N-(2-cyanoethyl)-N-cyclohexylbenzamide
CID 2807201
2,4-diamino-N-(2-cyanoethyl)-N-cyclopropylbenzamide
CID 61126513
5-chloro-N-(2-chloroethyl)-N-cyclopropyl-2-hydroxybenzamide
CID 55187434
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dimethylbenzamide
CID 54997264
3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile
CID 62036058
N-(2-cyanoethyl)-N-cyclopropyl-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104625544
5-chloro-N-cyclohexyl-2-iodo-N-methylbenzamide
CID 113222858
2-amino-5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)benzamide
CID 43575514

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide?
The IUPAC name of 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide (CID 113239852) is 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide.
What is the SMILES notation for 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide?
The canonical SMILES for 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide is N#CCCN(C(=O)c1cc(Cl)ccc1I)C1CC1.
What is the InChIKey of 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide?
The InChIKey is AUTIVAKAASKOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN2O/c14-9-2-5-12(15)11(8-9)13(18)17(7-1-6-16)10-3-4-10/h2,5,8,10H,1,3-4,7H2.
What are the key properties of 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide?
5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide has a molecular weight of 374.61 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-cyanoethyl)-N-cyclopropyl-2-iodobenzamide is sourced from PubChem (CID 113239852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).