5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide

C11H10BrIN2O — CID 99149210

IUPAC5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide
SMILESCN(CCC#N)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C11H10BrIN2O/c1-15(6-2-5-14)11(16)9-7-8(12)3-4-10(9)13/h3-4,7H,2,6H2,1H3
InChIKeyWPUOXBLEWFYVGW-UHFFFAOYSA-N
MW393.02 g/mol
LogP3.04
Rot. Bonds3

About 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide

5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide (PubChem CID 99149210) has the molecular formula C11H10BrIN2O and a molecular weight of 393.02 g/mol. Its IUPAC name is 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide
PubChem CID99149210
Molecular FormulaC11H10BrIN2O
Molecular Weight393.02 g/mol
Exact Mass391.90
IUPAC Name5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide
SMILESCN(CCC#N)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C11H10BrIN2O/c1-15(6-2-5-14)11(16)9-7-8(12)3-4-10(9)13/h3-4,7H,2,6H2,1H3
InChIKeyWPUOXBLEWFYVGW-UHFFFAOYSA-N
XLogP3.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.02
LogP ≤ 53.04
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

5-bromo-N-[(4-bromophenyl)methyl]-2-iodo-N-methylbenzamide
CID 103600040
2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
CID 80977004
5-bromo-N-[2-(diethylamino)-2-oxoethyl]-2-iodo-N-methylbenzamide
CID 55406882
5-bromo-N-[(4-fluorophenyl)methyl]-2-iodo-N-methylbenzamide
CID 103600097
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-5-bromo-2-iodo-N-methylbenzamide
CID 114032684
5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-iodo-N-methylbenzamide
CID 47113782
5-bromo-2-iodo-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 47391163
5-bromo-N-(2-hydroxyethyl)-2-iodo-N-propan-2-ylbenzamide
CID 43573631
2-chloro-N-(2-cyanoethyl)-N-methyl-5-sulfanylbenzamide
CID 107021427
2-[(2-bromobenzoyl)amino]-N-(2-cyanoethyl)-N-methylbenzamide
CID 78798076
5-bromo-2-iodo-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
CID 103600356
2-amino-N-(2-cyanoethyl)-5-methoxy-N-methylbenzamide
CID 54878508

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide?
The IUPAC name of 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide (CID 99149210) is 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide?
The canonical SMILES for 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide is CN(CCC#N)C(=O)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide?
The InChIKey is WPUOXBLEWFYVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrIN2O/c1-15(6-2-5-14)11(16)9-7-8(12)3-4-10(9)13/h3-4,7H,2,6H2,1H3.
What are the key properties of 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide?
5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide has a molecular weight of 393.02 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-cyanoethyl)-2-iodo-N-methylbenzamide is sourced from PubChem (CID 99149210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).