N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide

C14H20N2O4 — CID 103861556

IUPACN-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCCCC(C)CO)c1
InChIInChI=1S/C14H20N2O4/c1-10-5-6-13(16(19)20)12(8-10)14(18)15-7-3-4-11(2)9-17/h5-6,8,11,17H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyQGDFCWZLXHKFQH-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.04
Rot. Bonds7

About N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide

N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide (PubChem CID 103861556) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
PubChem CID103861556
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCCCC(C)CO)c1
InChIInChI=1S/C14H20N2O4/c1-10-5-6-13(16(19)20)12(8-10)14(18)15-7-3-4-11(2)9-17/h5-6,8,11,17H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyQGDFCWZLXHKFQH-UHFFFAOYSA-N
XLogP2.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.04
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

N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
CID 103861972
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
CID 106307487
N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
CID 114305846
N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
CID 82993906
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
5-chloro-N-(5-hydroxy-4-methylpentyl)-2-methylbenzamide
CID 103861766

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide?
The IUPAC name of N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide (CID 103861556) is N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NCCCC(C)CO)c1.
What is the InChIKey of N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide?
The InChIKey is QGDFCWZLXHKFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10-5-6-13(16(19)20)12(8-10)14(18)15-7-3-4-11(2)9-17/h5-6,8,11,17H,3-4,7,9H2,1-2H3,(H,15,18).
What are the key properties of N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide?
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 103861556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).