2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide

C12H15ClN2O4 — CID 113346948

IUPAC2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide
SMILESCC(O)C(C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-7(16)12(2,3)14-11(17)9-5-4-8(15(18)19)6-10(9)13/h4-7,16H,1-3H3,(H,14,17)
InChIKeyTZVPXMANCZJUKA-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.14
Rot. Bonds4

About 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide

2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide (PubChem CID 113346948) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide
PubChem CID113346948
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide
SMILESCC(O)C(C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-7(16)12(2,3)14-11(17)9-5-4-8(15(18)19)6-10(9)13/h4-7,16H,1-3H3,(H,14,17)
InChIKeyTZVPXMANCZJUKA-UHFFFAOYSA-N
XLogP2.14
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.14
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

2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
CID 520009
N-(1-amino-2-methylpropan-2-yl)-2-chloro-4-nitrobenzamide
CID 119522293
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide (CID 113346948) is 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide is CC(O)C(C)(C)NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide?
The InChIKey is TZVPXMANCZJUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-7(16)12(2,3)14-11(17)9-5-4-8(15(18)19)6-10(9)13/h4-7,16H,1-3H3,(H,14,17).
What are the key properties of 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide?
2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide has a molecular weight of 286.71 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 113346948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).