N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium

C14H22ClI3NOV — CID 159563053

IUPACN-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium
SMILESCC.Cc1cccc(C)c1C(=O)NC(C)CCl.I[V](I)I
InChIInChI=1S/C12H16ClNO.C2H6.3HI.V/c1-8-5-4-6-9(2)11(8)12(15)14-10(3)7-13;1-2;;;;/h4-6,10H,7H2,1-3H3,(H,14,15);1-2H3;3*1H;/q;;;;;+3/p-3
InChIKeyMGWAGPHWWIGYFT-UHFFFAOYSA-K
MW687.44 g/mol
LogP6.34
Rot. Bonds3

About N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium

N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium (PubChem CID 159563053) has the molecular formula C14H22ClI3NOV and a molecular weight of 687.44 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium
PubChem CID159563053
Molecular FormulaC14H22ClI3NOV
Molecular Weight687.44 g/mol
Exact Mass686.80
IUPAC NameN-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium
SMILESCC.Cc1cccc(C)c1C(=O)NC(C)CCl.I[V](I)I
InChIInChI=1S/C12H16ClNO.C2H6.3HI.V/c1-8-5-4-6-9(2)11(8)12(15)14-10(3)7-13;1-2;;;;/h4-6,10H,7H2,1-3H3,(H,14,15);1-2H3;3*1H;/q;;;;;+3/p-3
InChIKeyMGWAGPHWWIGYFT-UHFFFAOYSA-K
XLogP6.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.44
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-hydroxypropan-2-yl]-2,6-dimethylbenzamide
CID 103820772
N-(1-chloropropan-2-yl)-2,3-dimethylbenzamide
CID 114299454
N-(1-chloropropan-2-yl)-3-methylthiophene-2-carboxamide
CID 114299504
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-(1-chloropropan-2-yl)benzamide
CID 3683093
2-amino-N-[(2S)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 93081123
2-bromo-N-[(2S)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 130618692
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 93081124
N-(1-chloropropan-2-yl)-3-iodobenzamide
CID 114299662
2-iodo-6-methyl-N-propan-2-ylbenzamide
CID 162534014
N-(1-chloropropan-2-yl)-2,3-difluorobenzamide
CID 114299570
2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 83178225

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium?
The IUPAC name of N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium (CID 159563053) is N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium.
What is the SMILES notation for N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium?
The canonical SMILES for N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium is CC.Cc1cccc(C)c1C(=O)NC(C)CCl.I[V](I)I.
What is the InChIKey of N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium?
The InChIKey is MGWAGPHWWIGYFT-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H16ClNO.C2H6.3HI.V/c1-8-5-4-6-9(2)11(8)12(15)14-10(3)7-13;1-2;;;;/h4-6,10H,7H2,1-3H3,(H,14,15);1-2H3;3*1H;/q;;;;;+3/p-3.
What are the key properties of N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium?
N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium has a molecular weight of 687.44 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-2,6-dimethylbenzamide;ethane;triiodovanadium is sourced from PubChem (CID 159563053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).