3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide

C13H17ClN2O3 — CID 165349117

IUPAC3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-3-15(4-2)13(17)8-6-10-5-7-11(14)9-12(10)16(18)19/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyJBPPIAGRNABUFK-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.05
Rot. Bonds6

About 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide

3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide (PubChem CID 165349117) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
PubChem CID165349117
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-3-15(4-2)13(17)8-6-10-5-7-11(14)9-12(10)16(18)19/h5,7,9H,3-4,6,8H2,1-2H3
InChIKeyJBPPIAGRNABUFK-UHFFFAOYSA-N
XLogP3.05
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.05
H-Bond Donors ≤ 50
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

propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599
[2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate
CID 174465898
1-(4-chloro-2-nitrophenyl)pentan-3-ol
CID 62100784
3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587
3-(2,4-dichlorophenyl)-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115771344
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
1-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847
2-(4-chloro-2-nitrophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78764848

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide?
The IUPAC name of 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide (CID 165349117) is 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide.
What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide?
The canonical SMILES for 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide is CCN(CC)C(=O)CCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide?
The InChIKey is JBPPIAGRNABUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-15(4-2)13(17)8-6-10-5-7-11(14)9-12(10)16(18)19/h5,7,9H,3-4,6,8H2,1-2H3.
What are the key properties of 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide?
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide has a molecular weight of 284.74 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide is sourced from PubChem (CID 165349117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).