N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide

C12H15IN2O4 — CID 115771005

IUPACN-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide
SMILESCC(CO)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C12H15IN2O4/c1-7(6-16)8(2)14-12(17)10-5-9(15(18)19)3-4-11(10)13/h3-5,7-8,16H,6H2,1-2H3,(H,14,17)
InChIKeyFIFZANLOIMOJNU-UHFFFAOYSA-N
MW378.17 g/mol
LogP1.95
Rot. Bonds5

About N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide

N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide (PubChem CID 115771005) has the molecular formula C12H15IN2O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide
PubChem CID115771005
Molecular FormulaC12H15IN2O4
Molecular Weight378.17 g/mol
Exact Mass378.01
IUPAC NameN-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide
SMILESCC(CO)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C12H15IN2O4/c1-7(6-16)8(2)14-12(17)10-5-9(15(18)19)3-4-11(10)13/h3-5,7-8,16H,6H2,1-2H3,(H,14,17)
InChIKeyFIFZANLOIMOJNU-UHFFFAOYSA-N
XLogP1.95
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 51.95
H-Bond Donors ≤ 52
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

N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
CID 65049385
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide
CID 103108322
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103925928
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 106156047
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
CID 103919166

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide?
The IUPAC name of N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide (CID 115771005) is N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide is CC(CO)C(C)NC(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide?
The InChIKey is FIFZANLOIMOJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O4/c1-7(6-16)8(2)14-12(17)10-5-9(15(18)19)3-4-11(10)13/h3-5,7-8,16H,6H2,1-2H3,(H,14,17).
What are the key properties of N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide?
N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide has a molecular weight of 378.17 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 115771005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).