2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide

C12H12INO — CID 58380400

IUPAC2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1ccc(C)cc1I
InChIInChI=1S/C12H12INO/c1-4-7-14(3)12(15)10-6-5-9(2)8-11(10)13/h1,5-6,8H,7H2,2-3H3
InChIKeyOZUGQJQGRGSTRD-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.30
Rot. Bonds2

About 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide

2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide (PubChem CID 58380400) has the molecular formula C12H12INO and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide
PubChem CID58380400
Molecular FormulaC12H12INO
Molecular Weight313.14 g/mol
Exact Mass313.00
IUPAC Name2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide
SMILESC#CCN(C)C(=O)c1ccc(C)cc1I
InChIInChI=1S/C12H12INO/c1-4-7-14(3)12(15)10-6-5-9(2)8-11(10)13/h1,5-6,8H,7H2,2-3H3
InChIKeyOZUGQJQGRGSTRD-UHFFFAOYSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,4-dimethyl-N-prop-2-ynylbenzamide
CID 106509982
4-fluoro-2-hydroxy-N-methyl-N-prop-2-ynylbenzamide
CID 103527334
2-iodo-4-methylbenzoic acid
CID 4285392
N-[2-(N,4-dimethylanilino)ethyl]-2-iodo-4-methylbenzamide
CID 100527914
3-amino-5-bromo-N,2-dimethyl-N-prop-2-ynylbenzamide
CID 107873004
N-ethyl-N,2,4-trimethylbenzamide
CID 59887663
N-benzyl-2-iodo-4-methylbenzamide
CID 100523072
3-iodo-N,4-dimethyl-N-prop-2-ynylthiophene-2-carboxamide
CID 99832809
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
3-amino-2-chloro-N-methyl-N-prop-2-ynylbenzamide
CID 112576106
N-ethyl-2-hydroxy-N,4-dimethylbenzamide
CID 43243493
N-but-2-ynyl-2-iodo-N-methylbenzamide
CID 14943568

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide?
The IUPAC name of 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide (CID 58380400) is 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide is C#CCN(C)C(=O)c1ccc(C)cc1I.
What is the InChIKey of 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide?
The InChIKey is OZUGQJQGRGSTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO/c1-4-7-14(3)12(15)10-6-5-9(2)8-11(10)13/h1,5-6,8H,7H2,2-3H3.
What are the key properties of 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide?
2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide has a molecular weight of 313.14 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N,4-dimethyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 58380400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).