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

C13H17ClN2O4 — CID 103782440

IUPAC3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
SMILESCC(C)C(CCO)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-8(2)11(6-7-17)15-13(18)9-4-3-5-10(14)12(9)16(19)20/h3-5,8,11,17H,6-7H2,1-2H3,(H,15,18)
InChIKeyJIBSKXSVTJNRQM-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.38
Rot. Bonds6

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

3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide (PubChem CID 103782440) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
PubChem CID103782440
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
SMILESCC(C)C(CCO)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-8(2)11(6-7-17)15-13(18)9-4-3-5-10(14)12(9)16(19)20/h3-5,8,11,17H,6-7H2,1-2H3,(H,15,18)
InChIKeyJIBSKXSVTJNRQM-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
2,6-dichloro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103782454
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 79831913
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151
2,3-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103751041
N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
CID 119666314

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide (CID 103782440) is 3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide is CC(C)C(CCO)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide?
The InChIKey is JIBSKXSVTJNRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8(2)11(6-7-17)15-13(18)9-4-3-5-10(14)12(9)16(19)20/h3-5,8,11,17H,6-7H2,1-2H3,(H,15,18).
What are the key properties of 3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide?
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 103782440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).