3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide

C12H15ClN2O4 — CID 82780349

IUPAC3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
SMILESCN(CC(C)(C)O)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H15ClN2O4/c1-12(2,17)7-14(3)11(16)8-4-5-10(15(18)19)9(13)6-8/h4-6,17H,7H2,1-3H3
InChIKeyKORITORRIWVPDL-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.09
Rot. Bonds4

About 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide

3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide (PubChem CID 82780349) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
PubChem CID82780349
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
SMILESCN(CC(C)(C)O)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H15ClN2O4/c1-12(2,17)7-14(3)11(16)8-4-5-10(15(18)19)9(13)6-8/h4-6,17H,7H2,1-3H3
InChIKeyKORITORRIWVPDL-UHFFFAOYSA-N
XLogP2.09
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.09
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

3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79385580
3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 79379535
3-chloro-N-[3-(dimethylamino)propyl]-N-methyl-4-nitrobenzamide
CID 82781655
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
3-chloro-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 82781483
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
CID 79385427
N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide
CID 75504895
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
3-chloro-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitrobenzamide
CID 86796190
3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
CID 82778780

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide (CID 82780349) is 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide is CN(CC(C)(C)O)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide?
The InChIKey is KORITORRIWVPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-12(2,17)7-14(3)11(16)8-4-5-10(15(18)19)9(13)6-8/h4-6,17H,7H2,1-3H3.
What are the key properties of 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide?
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide has a molecular weight of 286.72 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82780349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).