2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide

C12H14Cl2N2O4 — CID 107189473

IUPAC2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
SMILESCC(C)C(O)CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-6(2)10(17)5-15-12(18)8-3-7(16(19)20)4-9(13)11(8)14/h3-4,6,10,17H,5H2,1-2H3,(H,15,18)
InChIKeyWJLDOUKVMQIPMP-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.65
Rot. Bonds5

About 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide

2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide (PubChem CID 107189473) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
PubChem CID107189473
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
SMILESCC(C)C(O)CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-6(2)10(17)5-15-12(18)8-3-7(16(19)20)4-9(13)11(8)14/h3-4,6,10,17H,5H2,1-2H3,(H,15,18)
InChIKeyWJLDOUKVMQIPMP-UHFFFAOYSA-N
XLogP2.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.65
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

N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674
5-amino-2,3-dichloro-N-(2-hydroxy-3-methylbutyl)benzamide
CID 107185931
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
2,3-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzamide
CID 107189107
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide (CID 107189473) is 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide is CC(C)C(O)CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide?
The InChIKey is WJLDOUKVMQIPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-6(2)10(17)5-15-12(18)8-3-7(16(19)20)4-9(13)11(8)14/h3-4,6,10,17H,5H2,1-2H3,(H,15,18).
What are the key properties of 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide?
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide has a molecular weight of 321.16 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide is sourced from PubChem (CID 107189473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).