N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide

C16H16N2O3 — CID 51149229

IUPACN-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccccc1C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3/c1-11-6-3-4-9-15(11)12(2)17-16(19)13-7-5-8-14(10-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)
InChIKeyOOUPHIUFCKVSKP-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.39
Rot. Bonds4

About N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide

N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 51149229) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
PubChem CID51149229
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC NameN-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccccc1C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3/c1-11-6-3-4-9-15(11)12(2)17-16(19)13-7-5-8-14(10-13)18(20)21/h3-10,12H,1-2H3,(H,17,19)
InChIKeyOOUPHIUFCKVSKP-UHFFFAOYSA-N
XLogP3.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
3-hydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 60638374
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 94623549
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
CID 4671205
3-(carbamoylamino)-N-[(1R)-1-(2-methylphenyl)ethyl]benzamide
CID 26309834
3,4-dihydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 103955435
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide (CID 51149229) is N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide is Cc1ccccc1C(C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is OOUPHIUFCKVSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-6-3-4-9-15(11)12(2)17-16(19)13-7-5-8-14(10-13)18(20)21/h3-10,12H,1-2H3,(H,17,19).
What are the key properties of N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide?
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 284.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 51149229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).