N-tert-butyl-2-cyano-5-iodobenzamide

C12H13IN2O — CID 59282720

IUPACN-tert-butyl-2-cyano-5-iodobenzamide
SMILESCC(C)(C)NC(=O)c1cc(I)ccc1C#N
InChIInChI=1S/C12H13IN2O/c1-12(2,3)15-11(16)10-6-9(13)5-4-8(10)7-14/h4-6H,1-3H3,(H,15,16)
InChIKeyDFFRLBZYHAHTJV-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.69
Rot. Bonds1

About N-tert-butyl-2-cyano-5-iodobenzamide

N-tert-butyl-2-cyano-5-iodobenzamide (PubChem CID 59282720) has the molecular formula C12H13IN2O and a molecular weight of 328.15 g/mol. Its IUPAC name is N-tert-butyl-2-cyano-5-iodobenzamide.

Molecular Properties

Compound NameN-tert-butyl-2-cyano-5-iodobenzamide
PubChem CID59282720
Molecular FormulaC12H13IN2O
Molecular Weight328.15 g/mol
Exact Mass328.01
IUPAC NameN-tert-butyl-2-cyano-5-iodobenzamide
SMILESCC(C)(C)NC(=O)c1cc(I)ccc1C#N
InChIInChI=1S/C12H13IN2O/c1-12(2,3)15-11(16)10-6-9(13)5-4-8(10)7-14/h4-6H,1-3H3,(H,15,16)
InChIKeyDFFRLBZYHAHTJV-UHFFFAOYSA-N
XLogP2.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.69
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

CID 72883
CID 72883
CID 3244477
CID 3244477
CID 974108
CID 974108
CID 710552
CID 710552
CID 138622
CID 138622
CID 8699243
CID 8699243
CID 1367038
CID 1367038
CID 57390564
CID 57390564
CID 4156395
CID 4156395
CID 4295826
CID 4295826
CID 576940
CID 576940
CID 787925
CID 787925

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-cyano-5-iodobenzamide?
The IUPAC name of N-tert-butyl-2-cyano-5-iodobenzamide (CID 59282720) is N-tert-butyl-2-cyano-5-iodobenzamide.
What is the SMILES notation for N-tert-butyl-2-cyano-5-iodobenzamide?
The canonical SMILES for N-tert-butyl-2-cyano-5-iodobenzamide is CC(C)(C)NC(=O)c1cc(I)ccc1C#N.
What is the InChIKey of N-tert-butyl-2-cyano-5-iodobenzamide?
The InChIKey is DFFRLBZYHAHTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O/c1-12(2,3)15-11(16)10-6-9(13)5-4-8(10)7-14/h4-6H,1-3H3,(H,15,16).
What are the key properties of N-tert-butyl-2-cyano-5-iodobenzamide?
N-tert-butyl-2-cyano-5-iodobenzamide has a molecular weight of 328.15 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-cyano-5-iodobenzamide is sourced from PubChem (CID 59282720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).