4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide

C13H17ClN2O4 — CID 103945607

IUPAC4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide
SMILESCCC(C)(CCO)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-3-13(2,6-7-17)15-12(18)10-5-4-9(14)8-11(10)16(19)20/h4-5,8,17H,3,6-7H2,1-2H3,(H,15,18)
InChIKeyCOSQPDKASAOXSW-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.53
Rot. Bonds6

About 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide

4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide (PubChem CID 103945607) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide
PubChem CID103945607
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide
SMILESCCC(C)(CCO)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-3-13(2,6-7-17)15-12(18)10-5-4-9(14)8-11(10)16(19)20/h4-5,8,17H,3,6-7H2,1-2H3,(H,15,18)
InChIKeyCOSQPDKASAOXSW-UHFFFAOYSA-N
XLogP2.53
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.53
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

4-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002687
2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide
CID 103945514
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 103945880
2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 106173291
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
CID 64557384
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide
CID 106169348
2,4,5-trifluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002324
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide (CID 103945607) is 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide is CCC(C)(CCO)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide?
The InChIKey is COSQPDKASAOXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-13(2,6-7-17)15-12(18)10-5-4-9(14)8-11(10)16(19)20/h4-5,8,17H,3,6-7H2,1-2H3,(H,15,18).
What are the key properties of 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide?
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 103945607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).