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

C13H16Cl2N2O4 — CID 106140061

IUPAC2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
SMILESCC(C)(CCO)CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N2O4/c1-13(2,3-4-18)7-16-12(19)9-5-8(17(20)21)6-10(14)11(9)15/h5-6,18H,3-4,7H2,1-2H3,(H,16,19)
InChIKeyONQVEEQHRZFYMV-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.04
Rot. Bonds6

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

2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide (PubChem CID 106140061) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is 2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
PubChem CID106140061
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
SMILESCC(C)(CCO)CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N2O4/c1-13(2,3-4-18)7-16-12(19)9-5-8(17(20)21)6-10(14)11(9)15/h5-6,18H,3-4,7H2,1-2H3,(H,16,19)
InChIKeyONQVEEQHRZFYMV-UHFFFAOYSA-N
XLogP3.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.04
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-(3-amino-2,2-dimethyl-3-oxopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107362916
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
2,3-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-nitrobenzamide
CID 107189429
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461
N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
CID 107191964

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide (CID 106140061) is 2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide is CC(C)(CCO)CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide?
The InChIKey is ONQVEEQHRZFYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-13(2,3-4-18)7-16-12(19)9-5-8(17(20)21)6-10(14)11(9)15/h5-6,18H,3-4,7H2,1-2H3,(H,16,19).
What are the key properties of 2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide?
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide has a molecular weight of 335.19 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide is sourced from PubChem (CID 106140061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).