N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide

C13H18N2O5 — CID 104783705

IUPACN-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC(CO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-8(2)10(7-16)14-13(17)9-4-5-11(15(18)19)12(6-9)20-3/h4-6,8,10,16H,7H2,1-3H3,(H,14,17)
InChIKeyRKLLVBIRKWXLGR-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.35
Rot. Bonds6

About N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide

N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide (PubChem CID 104783705) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
PubChem CID104783705
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NC(CO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-8(2)10(7-16)14-13(17)9-4-5-11(15(18)19)12(6-9)20-3/h4-6,8,10,16H,7H2,1-3H3,(H,14,17)
InChIKeyRKLLVBIRKWXLGR-UHFFFAOYSA-N
XLogP1.35
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide
CID 65053084
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide (CID 104783705) is N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NC(CO)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide?
The InChIKey is RKLLVBIRKWXLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(2)10(7-16)14-13(17)9-4-5-11(15(18)19)12(6-9)20-3/h4-6,8,10,16H,7H2,1-3H3,(H,14,17).
What are the key properties of N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide?
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide has a molecular weight of 282.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104783705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).