N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide

C15H13IN2O3 — CID 1324309

IUPACN-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
SMILESC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(I)cc1
InChIInChI=1S/C15H13IN2O3/c1-10(11-5-7-13(16)8-6-11)17-15(19)12-3-2-4-14(9-12)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m1/s1
InChIKeyLEFLLDBLKNVHKY-SNVBAGLBSA-N
MW396.18 g/mol
LogP3.69
Rot. Bonds4

About N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide

N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide (PubChem CID 1324309) has the molecular formula C15H13IN2O3 and a molecular weight of 396.18 g/mol. Its IUPAC name is N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
PubChem CID1324309
Molecular FormulaC15H13IN2O3
Molecular Weight396.18 g/mol
Exact Mass396.00
IUPAC NameN-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
SMILESC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(I)cc1
InChIInChI=1S/C15H13IN2O3/c1-10(11-5-7-13(16)8-6-11)17-15(19)12-3-2-4-14(9-12)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m1/s1
InChIKeyLEFLLDBLKNVHKY-SNVBAGLBSA-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

N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide
CID 125042570
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
CID 47267855
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide (CID 1324309) is N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide is C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(I)cc1.
What is the InChIKey of N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide?
The InChIKey is LEFLLDBLKNVHKY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H13IN2O3/c1-10(11-5-7-13(16)8-6-11)17-15(19)12-3-2-4-14(9-12)18(20)21/h2-10H,1H3,(H,17,19)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide?
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide 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 N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 1324309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).