2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide

C15H13IN2O3 — CID 61062698

IUPAC2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1I)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13IN2O3/c1-10(11-5-4-6-12(9-11)18(20)21)17-15(19)13-7-2-3-8-14(13)16/h2-10H,1H3,(H,17,19)
InChIKeyWXNQRHNSACRIBO-UHFFFAOYSA-N
MW396.18 g/mol
LogP3.69
Rot. Bonds4

About 2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide

2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide (PubChem CID 61062698) has the molecular formula C15H13IN2O3 and a molecular weight of 396.18 g/mol. Its IUPAC name is 2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
PubChem CID61062698
Molecular FormulaC15H13IN2O3
Molecular Weight396.18 g/mol
Exact Mass396.00
IUPAC Name2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1I)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13IN2O3/c1-10(11-5-4-6-12(9-11)18(20)21)17-15(19)13-7-2-3-8-14(13)16/h2-10H,1H3,(H,17,19)
InChIKeyWXNQRHNSACRIBO-UHFFFAOYSA-N
XLogP3.69
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 53.69
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

4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
N-[1-(3-aminophenyl)ethyl]-2-iodobenzamide
CID 43297726
2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55821144
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55878127
5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
CID 47267855
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 4935085
6-fluoro-N-[1-(3-nitrophenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 146132552

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide?
The IUPAC name of 2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide (CID 61062698) is 2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide.
What is the SMILES notation for 2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide?
The canonical SMILES for 2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide is CC(NC(=O)c1ccccc1I)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide?
The InChIKey is WXNQRHNSACRIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O3/c1-10(11-5-4-6-12(9-11)18(20)21)17-15(19)13-7-2-3-8-14(13)16/h2-10H,1H3,(H,17,19).
What are the key properties of 2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide?
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide has a molecular weight of 396.18 g/mol, XLogP of 3.69, 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-(3-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 61062698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).