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

C12H16N2O5 — CID 115749189

IUPACN-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(C)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(7-15)6-13-12(16)9-3-4-10(14(17)18)11(5-9)19-2/h3-5,8,15H,6-7H2,1-2H3,(H,13,16)
InChIKeyMQOVJKNPSFMWIK-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.96
Rot. Bonds6

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

N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide (PubChem CID 115749189) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
PubChem CID115749189
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(C)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(7-15)6-13-12(16)9-3-4-10(14(17)18)11(5-9)19-2/h3-5,8,15H,6-7H2,1-2H3,(H,13,16)
InChIKeyMQOVJKNPSFMWIK-UHFFFAOYSA-N
XLogP0.96
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.96
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-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
CID 104784801
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide
CID 104784809
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide (CID 115749189) is N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NCC(C)CO)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide?
The InChIKey is MQOVJKNPSFMWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(7-15)6-13-12(16)9-3-4-10(14(17)18)11(5-9)19-2/h3-5,8,15H,6-7H2,1-2H3,(H,13,16).
What are the key properties of N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide?
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide has a molecular weight of 268.27 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 115749189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).