3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide

C13H17ClN2O4 — CID 114941662

IUPAC3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
SMILESCCOC(C)(C)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-4-20-13(2,3)8-15-12(17)9-6-5-7-10(14)11(9)16(18)19/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyIEGLBSNHBCENDV-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.79
Rot. Bonds6

About 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide

3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide (PubChem CID 114941662) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
PubChem CID114941662
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
SMILESCCOC(C)(C)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-4-20-13(2,3)8-15-12(17)9-6-5-7-10(14)11(9)16(18)19/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyIEGLBSNHBCENDV-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.79
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'}

Analyze 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-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

3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide
CID 79817560
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 103738044
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
CID 103739426
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide
CID 79832472
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide (CID 114941662) is 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide is CCOC(C)(C)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide?
The InChIKey is IEGLBSNHBCENDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-4-20-13(2,3)8-15-12(17)9-6-5-7-10(14)11(9)16(18)19/h5-7H,4,8H2,1-3H3,(H,15,17).
What are the key properties of 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide?
3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 114941662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).