2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide

C12H14Cl2N2O4 — CID 107189429

IUPAC2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
SMILESCN(C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(C)(C)CO
InChIInChI=1S/C12H14Cl2N2O4/c1-12(2,6-17)15(3)11(18)8-4-7(16(19)20)5-9(13)10(8)14/h4-5,17H,6H2,1-3H3
InChIKeyLPJSVBOXYSABMK-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.74
Rot. Bonds4

About 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide

2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide (PubChem CID 107189429) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
PubChem CID107189429
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
SMILESCN(C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(C)(C)CO
InChIInChI=1S/C12H14Cl2N2O4/c1-12(2,6-17)15(3)11(18)8-4-7(16(19)20)5-9(13)10(8)14/h4-5,17H,6H2,1-3H3
InChIKeyLPJSVBOXYSABMK-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

3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
2,3-dichloro-N-methyl-5-nitro-N-pentylbenzamide
CID 107187436
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
2,3-dichloro-N-methyl-5-nitro-N-pentan-3-ylbenzamide
CID 107187529
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
2,3-dichloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107188279
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
N-(2-amino-2-oxoethyl)-2,3-dichloro-5-nitro-N-propan-2-ylbenzamide
CID 107187707
2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
CID 107188914
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide (CID 107189429) is 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide is CN(C(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl)C(C)(C)CO.
What is the InChIKey of 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide?
The InChIKey is LPJSVBOXYSABMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-12(2,6-17)15(3)11(18)8-4-7(16(19)20)5-9(13)10(8)14/h4-5,17H,6H2,1-3H3.
What are the key properties of 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide?
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-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 2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 107189429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).