2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide

C14H19ClN2O4 — CID 115931134

IUPAC2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCO)C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H19ClN2O4/c1-3-10(4-2)16(8-9-18)14(19)11-6-5-7-12(13(11)15)17(20)21/h5-7,10,18H,3-4,8-9H2,1-2H3
InChIKeyCZEBQWAUVNJHOW-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.87
Rot. Bonds7

About 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide

2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide (PubChem CID 115931134) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide
PubChem CID115931134
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(CCO)C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H19ClN2O4/c1-3-10(4-2)16(8-9-18)14(19)11-6-5-7-12(13(11)15)17(20)21/h5-7,10,18H,3-4,8-9H2,1-2H3
InChIKeyCZEBQWAUVNJHOW-UHFFFAOYSA-N
XLogP2.87
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
2-chloro-N-methyl-3-nitro-N-propylbenzamide
CID 112576268
N-(2-hydroxyethyl)-5-nitro-N-pentan-3-ylthiophene-2-carboxamide
CID 54994566
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634
2-chloro-N-(2-ethoxyethyl)-N-ethyl-3-nitrobenzamide
CID 115931233
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 114036643
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
2-chloro-N-cyclopentyl-N-methyl-3-nitrobenzamide
CID 112576264
2-(ethylamino)-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 62175910
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-amino-N,N-bis(2-hydroxyethyl)-3-nitrobenzamide
CID 112551984
2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
CID 63077643

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide?
The IUPAC name of 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide (CID 115931134) is 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide?
The canonical SMILES for 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide is CCC(CC)N(CCO)C(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide?
The InChIKey is CZEBQWAUVNJHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-3-10(4-2)16(8-9-18)14(19)11-6-5-7-12(13(11)15)17(20)21/h5-7,10,18H,3-4,8-9H2,1-2H3.
What are the key properties of 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide?
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide has a molecular weight of 314.77 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide is sourced from PubChem (CID 115931134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).