2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide

C12H13IN2O4 — CID 104578707

IUPAC2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
SMILESCOC1CC(NC(=O)c2cc([N+](=O)[O-])ccc2I)C1
InChIInChI=1S/C12H13IN2O4/c1-19-9-4-7(5-9)14-12(16)10-6-8(15(17)18)2-3-11(10)13/h2-3,6-7,9H,4-5H2,1H3,(H,14,16)
InChIKeyIGLSHINTWNHFFZ-UHFFFAOYSA-N
MW376.15 g/mol
LogP2.11
Rot. Bonds4

About 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide

2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide (PubChem CID 104578707) has the molecular formula C12H13IN2O4 and a molecular weight of 376.15 g/mol. Its IUPAC name is 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
PubChem CID104578707
Molecular FormulaC12H13IN2O4
Molecular Weight376.15 g/mol
Exact Mass375.99
IUPAC Name2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
SMILESCOC1CC(NC(=O)c2cc([N+](=O)[O-])ccc2I)C1
InChIInChI=1S/C12H13IN2O4/c1-19-9-4-7(5-9)14-12(16)10-6-8(15(17)18)2-3-11(10)13/h2-3,6-7,9H,4-5H2,1H3,(H,14,16)
InChIKeyIGLSHINTWNHFFZ-UHFFFAOYSA-N
XLogP2.11
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.15
LogP ≤ 52.11
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-bromo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
CID 113428937
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139
N-(4-hydroxycyclohexyl)-2-iodo-5-nitrobenzamide
CID 43317546
2-fluoro-N-(3-methoxycyclopentyl)-5-nitrobenzamide
CID 103097102
N-(3-hydroxycyclohexyl)-2-iodo-5-nitrobenzamide
CID 60978079
2-iodo-N-(3-methoxycyclobutyl)benzamide
CID 104578374
2-iodo-5-nitro-N-(oxan-3-yl)benzamide
CID 63363525
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate
CID 71507034
N-cyclopropyl-3-[(2-iodo-5-nitrobenzoyl)amino]-4-methylbenzamide
CID 55786243
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide
CID 115606610

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide?
The IUPAC name of 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide (CID 104578707) is 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide?
The canonical SMILES for 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide is COC1CC(NC(=O)c2cc([N+](=O)[O-])ccc2I)C1.
What is the InChIKey of 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide?
The InChIKey is IGLSHINTWNHFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O4/c1-19-9-4-7(5-9)14-12(16)10-6-8(15(17)18)2-3-11(10)13/h2-3,6-7,9H,4-5H2,1H3,(H,14,16).
What are the key properties of 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide?
2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide has a molecular weight of 376.15 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide is sourced from PubChem (CID 104578707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).