N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide

C14H19IN2O3 — CID 65039144

IUPACN-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
SMILESCCC(CC)(CC)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H19IN2O3/c1-4-14(5-2,6-3)16-13(18)11-9-10(17(19)20)7-8-12(11)15/h7-9H,4-6H2,1-3H3,(H,16,18)
InChIKeyHJCBUJUMSWFABT-UHFFFAOYSA-N
MW390.22 g/mol
LogP3.90
Rot. Bonds6

About N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide

N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide (PubChem CID 65039144) has the molecular formula C14H19IN2O3 and a molecular weight of 390.22 g/mol. Its IUPAC name is N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
PubChem CID65039144
Molecular FormulaC14H19IN2O3
Molecular Weight390.22 g/mol
Exact Mass390.04
IUPAC NameN-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
SMILESCCC(CC)(CC)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C14H19IN2O3/c1-4-14(5-2,6-3)16-13(18)11-9-10(17(19)20)7-8-12(11)15/h7-9H,4-6H2,1-3H3,(H,16,18)
InChIKeyHJCBUJUMSWFABT-UHFFFAOYSA-N
XLogP3.90
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
CID 119572047
2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide
CID 115606610
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide
CID 107867842
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
CID 113251845
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
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 N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide?
The IUPAC name of N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide (CID 65039144) is N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide is CCC(CC)(CC)NC(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide?
The InChIKey is HJCBUJUMSWFABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O3/c1-4-14(5-2,6-3)16-13(18)11-9-10(17(19)20)7-8-12(11)15/h7-9H,4-6H2,1-3H3,(H,16,18).
What are the key properties of N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide?
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide has a molecular weight of 390.22 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 65039144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).