3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide

C12H14Cl2N2O4 — CID 79389561

IUPAC3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
SMILESCN(CC(C)(C)O)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14Cl2N2O4/c1-12(2,18)6-15(3)11(17)7-4-8(13)10(14)9(5-7)16(19)20/h4-5,18H,6H2,1-3H3
InChIKeyBCKRMIBHRNULCJ-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.74
Rot. Bonds4

About 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide

3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide (PubChem CID 79389561) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
PubChem CID79389561
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
SMILESCN(CC(C)(C)O)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14Cl2N2O4/c1-12(2,18)6-15(3)11(17)7-4-8(13)10(14)9(5-7)16(19)20/h4-5,18H,6H2,1-3H3
InChIKeyBCKRMIBHRNULCJ-UHFFFAOYSA-N
XLogP2.74
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.74
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

4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79385580
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide
CID 81059626
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 79379535
3,4-dichloro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzamide
CID 65107064
2,6-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylpyridine-4-carboxamide
CID 79390037
3,4-dichloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 43216446
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
CID 43215514

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide (CID 79389561) is 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide is CN(CC(C)(C)O)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide?
The InChIKey is BCKRMIBHRNULCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-12(2,18)6-15(3)11(17)7-4-8(13)10(14)9(5-7)16(19)20/h4-5,18H,6H2,1-3H3.
What are the key properties of 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide?
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide has a molecular weight of 321.16 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 79389561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).