2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide

C13H15IN2O3 — CID 113251845

IUPAC2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
SMILESCC1(CNC(=O)c2cc([N+](=O)[O-])ccc2I)CCC1
InChIInChI=1S/C13H15IN2O3/c1-13(5-2-6-13)8-15-12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyRAXBIXPVRSBQOH-UHFFFAOYSA-N
MW374.18 g/mol
LogP3.12
Rot. Bonds4

About 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide

2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide (PubChem CID 113251845) has the molecular formula C13H15IN2O3 and a molecular weight of 374.18 g/mol. Its IUPAC name is 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
PubChem CID113251845
Molecular FormulaC13H15IN2O3
Molecular Weight374.18 g/mol
Exact Mass374.01
IUPAC Name2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
SMILESCC1(CNC(=O)c2cc([N+](=O)[O-])ccc2I)CCC1
InChIInChI=1S/C13H15IN2O3/c1-13(5-2-6-13)8-15-12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)
InChIKeyRAXBIXPVRSBQOH-UHFFFAOYSA-N
XLogP3.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 53.12
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

2-chloro-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63821949
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221
2-(methylamino)-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63822125
2-chloro-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103753304
N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide
CID 55684901
2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid
CID 103790767
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
2-iodo-N-(4-methyloxan-4-yl)-5-nitrobenzamide
CID 115759649
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
CID 103919166
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
CID 115456069
2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitrobenzamide
CID 107271630

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide (CID 113251845) is 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide is CC1(CNC(=O)c2cc([N+](=O)[O-])ccc2I)CCC1.
What is the InChIKey of 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide?
The InChIKey is RAXBIXPVRSBQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3/c1-13(5-2-6-13)8-15-12(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H,15,17).
What are the key properties of 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide?
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide has a molecular weight of 374.18 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 113251845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).