N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide

C15H17IN2O — CID 136544175

IUPACN-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide
SMILESCc1cc(I)cc(C(=O)NC2(C#N)CC2(C)C)c1C
InChIInChI=1S/C15H17IN2O/c1-9-5-11(16)6-12(10(9)2)13(19)18-15(8-17)7-14(15,3)4/h5-6H,7H2,1-4H3,(H,18,19)
InChIKeySBUFBRNJCYDNEZ-UHFFFAOYSA-N
MW368.22 g/mol
LogP3.33
Rot. Bonds2

About N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide

N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide (PubChem CID 136544175) has the molecular formula C15H17IN2O and a molecular weight of 368.22 g/mol. Its IUPAC name is N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide
PubChem CID136544175
Molecular FormulaC15H17IN2O
Molecular Weight368.22 g/mol
Exact Mass368.04
IUPAC NameN-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide
SMILESCc1cc(I)cc(C(=O)NC2(C#N)CC2(C)C)c1C
InChIInChI=1S/C15H17IN2O/c1-9-5-11(16)6-12(10(9)2)13(19)18-15(8-17)7-14(15,3)4/h5-6H,7H2,1-4H3,(H,18,19)
InChIKeySBUFBRNJCYDNEZ-UHFFFAOYSA-N
XLogP3.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide?
The IUPAC name of N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide (CID 136544175) is N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide.
What is the SMILES notation for N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide?
The canonical SMILES for N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide is Cc1cc(I)cc(C(=O)NC2(C#N)CC2(C)C)c1C.
What is the InChIKey of N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide?
The InChIKey is SBUFBRNJCYDNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O/c1-9-5-11(16)6-12(10(9)2)13(19)18-15(8-17)7-14(15,3)4/h5-6H,7H2,1-4H3,(H,18,19).
What are the key properties of N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide?
N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide has a molecular weight of 368.22 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2,2-dimethylcyclopropyl)-5-iodo-2,3-dimethylbenzamide is sourced from PubChem (CID 136544175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).