2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide

C13H17ClN2O4 — CID 106155607

IUPAC2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
SMILESCC(CO)CCCNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-9(8-17)4-3-7-15-13(18)12-10(14)5-2-6-11(12)16(19)20/h2,5-6,9,17H,3-4,7-8H2,1H3,(H,15,18)
InChIKeyRGLZYJMTOBIZSS-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.39
Rot. Bonds7

About 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide

2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide (PubChem CID 106155607) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
PubChem CID106155607
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
SMILESCC(CO)CCCNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-9(8-17)4-3-7-15-13(18)12-10(14)5-2-6-11(12)16(19)20/h2,5-6,9,17H,3-4,7-8H2,1H3,(H,15,18)
InChIKeyRGLZYJMTOBIZSS-UHFFFAOYSA-N
XLogP2.39
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dihydroxy-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103890698
N-(6-bromohexyl)-2-chloro-6-nitrobenzamide
CID 107847753
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
CID 103861972
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
CID 106118239
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide?
The IUPAC name of 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide (CID 106155607) is 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide is CC(CO)CCCNC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide?
The InChIKey is RGLZYJMTOBIZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-9(8-17)4-3-7-15-13(18)12-10(14)5-2-6-11(12)16(19)20/h2,5-6,9,17H,3-4,7-8H2,1H3,(H,15,18).
What are the key properties of 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide?
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide is sourced from PubChem (CID 106155607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).