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

C11H13ClN2O4 — CID 79039040

IUPAC3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
SMILESCC(C)(O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O4/c1-11(2,16)6-13-10(15)7-3-8(12)5-9(4-7)14(17)18/h3-5,16H,6H2,1-2H3,(H,13,15)
InChIKeyFEGUJBSYXTYTNF-UHFFFAOYSA-N
MW272.69 g/mol
LogP1.75
Rot. Bonds4

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

3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide (PubChem CID 79039040) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
PubChem CID79039040
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
SMILESCC(C)(O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O4/c1-11(2,16)6-13-10(15)7-3-8(12)5-9(4-7)14(17)18/h3-5,16H,6H2,1-2H3,(H,13,15)
InChIKeyFEGUJBSYXTYTNF-UHFFFAOYSA-N
XLogP1.75
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.75
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'}

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Related Compounds

3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
CID 112695764
3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79487406
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-nitrobenzamide
CID 107845619
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
CID 106355593

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide (CID 79039040) is 3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide is CC(C)(O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide?
The InChIKey is FEGUJBSYXTYTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-11(2,16)6-13-10(15)7-3-8(12)5-9(4-7)14(17)18/h3-5,16H,6H2,1-2H3,(H,13,15).
What are the key properties of 3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide?
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide has a molecular weight of 272.69 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide is sourced from PubChem (CID 79039040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).