N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide

C12H16N2O4 — CID 113492598

IUPACN-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
SMILESCCC(O)CNC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-9(15)7-13-12(16)11-8(2)5-4-6-10(11)14(17)18/h4-6,9,15H,3,7H2,1-2H3,(H,13,16)
InChIKeyFIQZCEAREBHQJW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.40
Rot. Bonds5

About N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide

N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide (PubChem CID 113492598) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
PubChem CID113492598
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
SMILESCCC(O)CNC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-9(15)7-13-12(16)11-8(2)5-4-6-10(11)14(17)18/h4-6,9,15H,3,7H2,1-2H3,(H,13,16)
InChIKeyFIQZCEAREBHQJW-UHFFFAOYSA-N
XLogP1.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.40
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

2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004
(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid
CID 28880412
N-(3-cyanopentan-3-yl)-2-methyl-6-nitrobenzamide
CID 61120989
N-(2-ethylbutyl)-2,6-dimethylbenzamide
CID 103714285
N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide
CID 99842112
N-(3-ethyl-2-hydroxypentyl)-2,6-dimethylbenzamide
CID 103770620

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide?
The IUPAC name of N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide (CID 113492598) is N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide is CCC(O)CNC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide?
The InChIKey is FIQZCEAREBHQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-9(15)7-13-12(16)11-8(2)5-4-6-10(11)14(17)18/h4-6,9,15H,3,7H2,1-2H3,(H,13,16).
What are the key properties of N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide?
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 113492598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).