N-(1-cyanopropyl)-3-iodobenzamide

C11H11IN2O — CID 55137319

IUPACN-(1-cyanopropyl)-3-iodobenzamide
SMILESCCC(C#N)NC(=O)c1cccc(I)c1
InChIInChI=1S/C11H11IN2O/c1-2-10(7-13)14-11(15)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3,(H,14,15)
InChIKeyBCCAAQNXZYUZQG-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.32
Rot. Bonds3

About N-(1-cyanopropyl)-3-iodobenzamide

N-(1-cyanopropyl)-3-iodobenzamide (PubChem CID 55137319) has the molecular formula C11H11IN2O and a molecular weight of 314.13 g/mol. Its IUPAC name is N-(1-cyanopropyl)-3-iodobenzamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-3-iodobenzamide
PubChem CID55137319
Molecular FormulaC11H11IN2O
Molecular Weight314.13 g/mol
Exact Mass313.99
IUPAC NameN-(1-cyanopropyl)-3-iodobenzamide
SMILESCCC(C#N)NC(=O)c1cccc(I)c1
InChIInChI=1S/C11H11IN2O/c1-2-10(7-13)14-11(15)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3,(H,14,15)
InChIKeyBCCAAQNXZYUZQG-UHFFFAOYSA-N
XLogP2.32
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-cyano-2-phenylethyl]-3-iodobenzamide
CID 97081819
N-[(2S)-1-hydroxybutan-2-yl]-3-iodobenzamide
CID 104981700
3-iodo-N-pentan-2-ylbenzamide
CID 2886291
3-iodo-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 47315731
N-(1-aminopropan-2-yl)-3-iodobenzamide
CID 63733818
N-but-3-yn-2-yl-3-iodobenzamide
CID 114389760
N-(1-chloropropan-2-yl)-3-iodobenzamide
CID 114299662
N-(1-cyanopropyl)-3,5-difluorobenzamide
CID 61119274
N-(4-chlorobutan-2-yl)-3-iodobenzamide
CID 83187759
N-[(1S)-1-cyanopropyl]thiophene-2-carboxamide
CID 130638279
N-[1-(diethylamino)-1-oxopropan-2-yl]-3-iodobenzamide
CID 54938221
N-(1-cyanobutyl)-3-propan-2-yloxybenzamide
CID 62921514

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-3-iodobenzamide?
The IUPAC name of N-(1-cyanopropyl)-3-iodobenzamide (CID 55137319) is N-(1-cyanopropyl)-3-iodobenzamide.
What is the SMILES notation for N-(1-cyanopropyl)-3-iodobenzamide?
The canonical SMILES for N-(1-cyanopropyl)-3-iodobenzamide is CCC(C#N)NC(=O)c1cccc(I)c1.
What is the InChIKey of N-(1-cyanopropyl)-3-iodobenzamide?
The InChIKey is BCCAAQNXZYUZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O/c1-2-10(7-13)14-11(15)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3,(H,14,15).
What are the key properties of N-(1-cyanopropyl)-3-iodobenzamide?
N-(1-cyanopropyl)-3-iodobenzamide has a molecular weight of 314.13 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-3-iodobenzamide is sourced from PubChem (CID 55137319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).