2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide

C12H15IN2O4 — CID 115606610

IUPAC2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide
SMILESCOCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C12H15IN2O4/c1-12(2,7-19-3)14-11(16)9-6-8(15(17)18)4-5-10(9)13/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyWKDWPDBYVOANCH-UHFFFAOYSA-N
MW378.17 g/mol
LogP2.35
Rot. Bonds5

About 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide

2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide (PubChem CID 115606610) has the molecular formula C12H15IN2O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide
PubChem CID115606610
Molecular FormulaC12H15IN2O4
Molecular Weight378.17 g/mol
Exact Mass378.01
IUPAC Name2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide
SMILESCOCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C12H15IN2O4/c1-12(2,7-19-3)14-11(16)9-6-8(15(17)18)4-5-10(9)13/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyWKDWPDBYVOANCH-UHFFFAOYSA-N
XLogP2.35
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 52.35
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

N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
CID 65049385
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 63194127
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
2-iodo-N-(3-methoxycyclobutyl)-5-nitrobenzamide
CID 104578707
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139
3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64671855
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide (CID 115606610) is 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide is COCC(C)(C)NC(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide?
The InChIKey is WKDWPDBYVOANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O4/c1-12(2,7-19-3)14-11(16)9-6-8(15(17)18)4-5-10(9)13/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide?
2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide has a molecular weight of 378.17 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 115606610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).