N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide

C15H12Cl2N2O3 — CID 4793684

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-9(13-6-5-11(16)8-14(13)17)18-15(20)10-3-2-4-12(7-10)19(21)22/h2-9H,1H3,(H,18,20)
InChIKeyKPUMFTXEFGPPAF-UHFFFAOYSA-N
MW339.18 g/mol
LogP4.39
Rot. Bonds4

About N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide

N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide (PubChem CID 4793684) has the molecular formula C15H12Cl2N2O3 and a molecular weight of 339.18 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
PubChem CID4793684
Molecular FormulaC15H12Cl2N2O3
Molecular Weight339.18 g/mol
Exact Mass338.02
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N2O3/c1-9(13-6-5-11(16)8-14(13)17)18-15(20)10-3-2-4-12(7-10)19(21)22/h2-9H,1H3,(H,18,20)
InChIKeyKPUMFTXEFGPPAF-UHFFFAOYSA-N
XLogP4.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 54.39
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

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 8503256
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
CID 7865460
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
3-cyano-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 4822223
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[1-(3-chlorophenyl)ethyl]-3,5-dinitrobenzamide
CID 78773557
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide (CID 4793684) is N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide?
The InChIKey is KPUMFTXEFGPPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3/c1-9(13-6-5-11(16)8-14(13)17)18-15(20)10-3-2-4-12(7-10)19(21)22/h2-9H,1H3,(H,18,20).
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide?
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide has a molecular weight of 339.18 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 4793684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).