2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide

C14H14INO — CID 11110554

IUPAC2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide
SMILESC#CCN(CC(=C)C)C(=O)c1ccccc1I
InChIInChI=1S/C14H14INO/c1-4-9-16(10-11(2)3)14(17)12-7-5-6-8-13(12)15/h1,5-8H,2,9-10H2,3H3
InChIKeyJBBHOQRRBTWCIH-UHFFFAOYSA-N
MW339.18 g/mol
LogP2.94
Rot. Bonds4

About 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide

2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide (PubChem CID 11110554) has the molecular formula C14H14INO and a molecular weight of 339.18 g/mol. Its IUPAC name is 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide
PubChem CID11110554
Molecular FormulaC14H14INO
Molecular Weight339.18 g/mol
Exact Mass339.01
IUPAC Name2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide
SMILESC#CCN(CC(=C)C)C(=O)c1ccccc1I
InChIInChI=1S/C14H14INO/c1-4-9-16(10-11(2)3)14(17)12-7-5-6-8-13(12)15/h1,5-8H,2,9-10H2,3H3
InChIKeyJBBHOQRRBTWCIH-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(cyanomethyl)-2-iodobenzamide
CID 615773
2-iodo-N-prop-2-ynylbenzamide
CID 18110013
2-[carboxymethyl-(2-iodobenzoyl)amino]acetic acid
CID 63651599
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
N-but-2-ynyl-2-iodo-N-methylbenzamide
CID 14943568
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-2-iodobenzamide
CID 79668481
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034
2,3-dimethyl-N-propyl-N-prop-2-ynylbenzamide
CID 78971123
2-iodo-N-pent-4-ynylbenzamide
CID 103709110
N,N-bis(prop-2-ynyl)benzamide
CID 11790147
2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79277898
N-cyano-2-iodo-N-methylbenzamide
CID 130884636

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide?
The IUPAC name of 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide (CID 11110554) is 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide is C#CCN(CC(=C)C)C(=O)c1ccccc1I.
What is the InChIKey of 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide?
The InChIKey is JBBHOQRRBTWCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INO/c1-4-9-16(10-11(2)3)14(17)12-7-5-6-8-13(12)15/h1,5-8H,2,9-10H2,3H3.
What are the key properties of 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide?
2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide has a molecular weight of 339.18 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(2-methylprop-2-enyl)-N-prop-2-ynylbenzamide is sourced from PubChem (CID 11110554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).