2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide

C13H15IN2O4 — CID 115759649

IUPAC2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide
SMILESCC1(NC(=O)c2cc([N+](=O)[O-])ccc2I)CCOCC1
InChIInChI=1S/C13H15IN2O4/c1-13(4-6-20-7-5-13)15-12(17)10-8-9(16(18)19)2-3-11(10)14/h2-3,8H,4-7H2,1H3,(H,15,17)
InChIKeyGVLJHQARLBFBBO-UHFFFAOYSA-N
MW390.18 g/mol
LogP2.50
Rot. Bonds3

About 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide

2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide (PubChem CID 115759649) has the molecular formula C13H15IN2O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide
PubChem CID115759649
Molecular FormulaC13H15IN2O4
Molecular Weight390.18 g/mol
Exact Mass390.01
IUPAC Name2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide
SMILESCC1(NC(=O)c2cc([N+](=O)[O-])ccc2I)CCOCC1
InChIInChI=1S/C13H15IN2O4/c1-13(4-6-20-7-5-13)15-12(17)10-8-9(16(18)19)2-3-11(10)14/h2-3,8H,4-7H2,1H3,(H,15,17)
InChIKeyGVLJHQARLBFBBO-UHFFFAOYSA-N
XLogP2.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid
CID 103790767
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
CID 113251845
2-(methylamino)-N-(1-methylcyclohexyl)-5-nitrobenzamide
CID 62173702
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
2-(methylamino)-N-(4-methyloxan-4-yl)-3-nitrobenzamide
CID 104773319
5-chloro-2-iodo-N-(1-methylcyclopropyl)benzamide
CID 103677274
2-iodo-5-nitro-N-(oxan-3-yl)benzamide
CID 63363525
2-hydroxy-5-iodo-N-(4-methyloxan-4-yl)benzamide
CID 103525818
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-iodo-5-nitrobenzamide
CID 65486427
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139
N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 115771005

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide?
The IUPAC name of 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide (CID 115759649) is 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide?
The canonical SMILES for 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide is CC1(NC(=O)c2cc([N+](=O)[O-])ccc2I)CCOCC1.
What is the InChIKey of 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide?
The InChIKey is GVLJHQARLBFBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O4/c1-13(4-6-20-7-5-13)15-12(17)10-8-9(16(18)19)2-3-11(10)14/h2-3,8H,4-7H2,1H3,(H,15,17).
What are the key properties of 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide?
2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide has a molecular weight of 390.18 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide is sourced from PubChem (CID 115759649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).