N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide

C13H18N2O4 — CID 65112701

IUPACN-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
SMILESCCC(O)(CC)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-3-13(17,4-2)9-14-12(16)10-5-7-11(8-6-10)15(18)19/h5-8,17H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyARYIVHFBFRQWOE-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.88
Rot. Bonds6

About N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide

N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide (PubChem CID 65112701) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
PubChem CID65112701
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
SMILESCCC(O)(CC)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-3-13(17,4-2)9-14-12(16)10-5-7-11(8-6-10)15(18)19/h5-8,17H,3-4,9H2,1-2H3,(H,14,16)
InChIKeyARYIVHFBFRQWOE-UHFFFAOYSA-N
XLogP1.88
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.88
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

N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
4-acetyl-N-(2-ethyl-2-hydroxybutyl)benzamide
CID 111483322
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
N-(2-ethyl-2-hydroxybutyl)-4-(trifluoromethyl)benzamide
CID 65112295
N-(2-ethyl-2-hydroxybutyl)-4-formylbenzamide
CID 111463479
3-[(4-nitroanilino)methyl]pentan-3-ol
CID 62060213
N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
CID 111444852
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide?
The IUPAC name of N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide (CID 65112701) is N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide?
The canonical SMILES for N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide is CCC(O)(CC)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide?
The InChIKey is ARYIVHFBFRQWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-13(17,4-2)9-14-12(16)10-5-7-11(8-6-10)15(18)19/h5-8,17H,3-4,9H2,1-2H3,(H,14,16).
What are the key properties of N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide?
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide is sourced from PubChem (CID 65112701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).