2-iodo-N-pent-4-ynylbenzamide

C12H12INO — CID 103709110

IUPAC2-iodo-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccccc1I
InChIInChI=1S/C12H12INO/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13/h1,4-5,7-8H,3,6,9H2,(H,14,15)
InChIKeyKPLMESOTWOHCSY-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.43
Rot. Bonds4

About 2-iodo-N-pent-4-ynylbenzamide

2-iodo-N-pent-4-ynylbenzamide (PubChem CID 103709110) has the molecular formula C12H12INO and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-iodo-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name2-iodo-N-pent-4-ynylbenzamide
PubChem CID103709110
Molecular FormulaC12H12INO
Molecular Weight313.14 g/mol
Exact Mass313.00
IUPAC Name2-iodo-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1ccccc1I
InChIInChI=1S/C12H12INO/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13/h1,4-5,7-8H,3,6,9H2,(H,14,15)
InChIKeyKPLMESOTWOHCSY-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-ynyl-2-iodobenzamide
CID 103758134
2-iodo-N-prop-2-ynylbenzamide
CID 18110013
2-ethyl-N-pent-4-ynylbenzamide
CID 103816602
4-[(2-iodobenzoyl)amino]butanoic acid
CID 16775783
N-(5-hydroxypentyl)-2-iodobenzamide
CID 107317870
N-(3-acetamidopropyl)-2-iodobenzamide
CID 38450093
N-(6-bromohexyl)-2-iodobenzamide
CID 107847400
N-hex-5-ynylnaphthalene-1-carboxamide
CID 103757850
3-amino-2-hydroxy-N-pent-4-ynylbenzamide
CID 106219804
2-[2-(methylamino)ethyl]-N-pent-4-ynylbenzamide
CID 114160142
2-ethoxy-N-pent-4-ynylbenzamide
CID 103709030
2-hydroxy-N-[2-[(2-iodobenzoyl)amino]ethyl]benzamide
CID 108539161

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-pent-4-ynylbenzamide?
The IUPAC name of 2-iodo-N-pent-4-ynylbenzamide (CID 103709110) is 2-iodo-N-pent-4-ynylbenzamide.
What is the SMILES notation for 2-iodo-N-pent-4-ynylbenzamide?
The canonical SMILES for 2-iodo-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1ccccc1I.
What is the InChIKey of 2-iodo-N-pent-4-ynylbenzamide?
The InChIKey is KPLMESOTWOHCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13/h1,4-5,7-8H,3,6,9H2,(H,14,15).
What are the key properties of 2-iodo-N-pent-4-ynylbenzamide?
2-iodo-N-pent-4-ynylbenzamide has a molecular weight of 313.14 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-pent-4-ynylbenzamide is sourced from PubChem (CID 103709110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).