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

C13H18N2O5 — CID 66107117

IUPACN-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-9(5-6-16)8-14-13(17)10-3-4-12(20-2)11(7-10)15(18)19/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyUEYHTVXLQYHQRW-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.35
Rot. Bonds7

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

N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide (PubChem CID 66107117) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
PubChem CID66107117
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-9(5-6-16)8-14-13(17)10-3-4-12(20-2)11(7-10)15(18)19/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,14,17)
InChIKeyUEYHTVXLQYHQRW-UHFFFAOYSA-N
XLogP1.35
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.35
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

N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 71942061
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
4-methoxy-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 7749788
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide (CID 66107117) is N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCC(C)CCO)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide?
The InChIKey is UEYHTVXLQYHQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9(5-6-16)8-14-13(17)10-3-4-12(20-2)11(7-10)15(18)19/h3-4,7,9,16H,5-6,8H2,1-2H3,(H,14,17).
What are the key properties of N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide?
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide has a molecular weight of 282.30 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 66107117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).