2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide

C14H19ClN2O4 — CID 106252009

IUPAC2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
SMILESCCC(CC)(CO)CNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H19ClN2O4/c1-3-14(4-2,9-18)8-16-13(19)10-6-5-7-11(12(10)15)17(20)21/h5-7,18H,3-4,8-9H2,1-2H3,(H,16,19)
InChIKeyYIWVCCRSUKFCKT-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.78
Rot. Bonds7

About 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide

2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide (PubChem CID 106252009) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
PubChem CID106252009
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
SMILESCCC(CC)(CO)CNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H19ClN2O4/c1-3-14(4-2,9-18)8-16-13(19)10-6-5-7-11(12(10)15)17(20)21/h5-7,18H,3-4,8-9H2,1-2H3,(H,16,19)
InChIKeyYIWVCCRSUKFCKT-UHFFFAOYSA-N
XLogP2.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.78
H-Bond Donors ≤ 52
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'}

Analyze 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986
N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
CID 106253832
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(2-nitrophenyl)acetamide
CID 103843631
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide
CID 104864845
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-amino-3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]benzamide
CID 106249355
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
CID 115931277
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 103843606
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide
CID 103800350

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide (CID 106252009) is 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide is CCC(CC)(CO)CNC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide?
The InChIKey is YIWVCCRSUKFCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-3-14(4-2,9-18)8-16-13(19)10-6-5-7-11(12(10)15)17(20)21/h5-7,18H,3-4,8-9H2,1-2H3,(H,16,19).
What are the key properties of 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide?
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide has a molecular weight of 314.77 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide is sourced from PubChem (CID 106252009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).