3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide

C13H17ClN2O4 — CID 79487406

IUPAC3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
SMILESCCN(CC(C)(C)O)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O4/c1-4-15(8-13(2,3)18)12(17)9-5-10(14)7-11(6-9)16(19)20/h5-7,18H,4,8H2,1-3H3
InChIKeyLDEMYBLFMXTJJR-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.48
Rot. Bonds5

About 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide

3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide (PubChem CID 79487406) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
PubChem CID79487406
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
SMILESCCN(CC(C)(C)O)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O4/c1-4-15(8-13(2,3)18)12(17)9-5-10(14)7-11(6-9)16(19)20/h5-7,18H,4,8H2,1-3H3
InChIKeyLDEMYBLFMXTJJR-UHFFFAOYSA-N
XLogP2.48
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.48
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

3-chloro-N-ethyl-5-nitro-N-prop-2-ynylbenzamide
CID 78994399
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
N-(3-aminopropyl)-3-chloro-N-methyl-5-nitrobenzamide
CID 81482902
3-ethenyl-N,N-diethyl-5-nitrobenzamide
CID 171662742
3-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-5-nitrobenzamide
CID 78995910
3-amino-N-ethyl-5-nitro-N-propylbenzamide
CID 143923071
N-ethyl-3-hydrazinyl-N-(2-hydroxy-2-methylpropyl)-4-nitrobenzamide
CID 79378491
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3,5-dimethoxybenzamide
CID 79387015
3-bromo-4-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 103842867
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide (CID 79487406) is 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide is CCN(CC(C)(C)O)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide?
The InChIKey is LDEMYBLFMXTJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-4-15(8-13(2,3)18)12(17)9-5-10(14)7-11(6-9)16(19)20/h5-7,18H,4,8H2,1-3H3.
What are the key properties of 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide?
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide is sourced from PubChem (CID 79487406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).