N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide

C14H20N2O5 — CID 107155337

IUPACN-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide
SMILESCOc1c(C(=O)NCC(O)CC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-9(2)7-10(17)8-15-14(18)11-5-4-6-12(16(19)20)13(11)21-3/h4-6,9-10,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyNSFDYUOBBXNJRG-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.74
Rot. Bonds7

About N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide

N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide (PubChem CID 107155337) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide
PubChem CID107155337
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide
SMILESCOc1c(C(=O)NCC(O)CC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-9(2)7-10(17)8-15-14(18)11-5-4-6-12(16(19)20)13(11)21-3/h4-6,9-10,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyNSFDYUOBBXNJRG-UHFFFAOYSA-N
XLogP1.74
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 107833599
N-(2-hydroxy-4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 103771047
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
N-(2-hydroxy-4-methylpentyl)-2,6-dimethoxybenzamide
CID 103819903
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N-(2-hydroxy-4-methylpentyl)-2-(methoxymethyl)benzamide
CID 103771486
2-[(2-hydroxy-4-methylpentyl)carbamoyl]benzoic acid
CID 107151224
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
2-hydroxy-N-(3-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 103800130
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide (CID 107155337) is N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide is COc1c(C(=O)NCC(O)CC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide?
The InChIKey is NSFDYUOBBXNJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(2)7-10(17)8-15-14(18)11-5-4-6-12(16(19)20)13(11)21-3/h4-6,9-10,17H,7-8H2,1-3H3,(H,15,18).
What are the key properties of N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide?
N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide has a molecular weight of 296.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide is sourced from PubChem (CID 107155337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).