N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide

C14H20N2O5 — CID 106290157

IUPACN-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide
SMILESCCCC(C)(O)CNC(=O)c1c(OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-8-14(2,18)9-15-13(17)12-10(16(19)20)6-5-7-11(12)21-3/h5-7,18H,4,8-9H2,1-3H3,(H,15,17)
InChIKeyLWVFPEFWRFPVOY-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.88
Rot. Bonds7

About N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide

N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide (PubChem CID 106290157) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide
PubChem CID106290157
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide
SMILESCCCC(C)(O)CNC(=O)c1c(OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-8-14(2,18)9-15-13(17)12-10(16(19)20)6-5-7-11(12)21-3/h5-7,18H,4,8-9H2,1-3H3,(H,15,17)
InChIKeyLWVFPEFWRFPVOY-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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

2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide
CID 81414197
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
CID 106168769
N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004
2-methoxy-6-nitro-N-prop-2-enylbenzamide
CID 81420346
N-(2,3-dihydroxy-2-methylpropyl)-2,6-dimethoxybenzamide
CID 66171373
N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide
CID 106168192
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-nitrobenzamide
CID 81413714
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
CID 107834695
2-amino-N-(2-hydroxy-2-methylbutyl)-6-methoxybenzamide
CID 81420537
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
2-methoxy-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385156

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide (CID 106290157) is N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide is CCCC(C)(O)CNC(=O)c1c(OC)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide?
The InChIKey is LWVFPEFWRFPVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-8-14(2,18)9-15-13(17)12-10(16(19)20)6-5-7-11(12)21-3/h5-7,18H,4,8-9H2,1-3H3,(H,15,17).
What are the key properties of N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide?
N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide has a molecular weight of 296.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpentyl)-2-methoxy-6-nitrobenzamide is sourced from PubChem (CID 106290157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).