N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide

C11H14N2O4 — CID 113396279

IUPACN-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)N[C@H](C)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-7-3-9(5-10(4-7)13(16)17)11(15)12-8(2)6-14/h3-5,8,14H,6H2,1-2H3,(H,12,15)/t8-/m1/s1
InChIKeyXQTSIXKKNDIOPF-MRVPVSSYSA-N
MW238.24 g/mol
LogP1.01
Rot. Bonds4

About N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide

N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide (PubChem CID 113396279) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
PubChem CID113396279
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)N[C@H](C)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-7-3-9(5-10(4-7)13(16)17)11(15)12-8(2)6-14/h3-5,8,14H,6H2,1-2H3,(H,12,15)/t8-/m1/s1
InChIKeyXQTSIXKKNDIOPF-MRVPVSSYSA-N
XLogP1.01
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.01
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-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
CID 112688314
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-methyl-5-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzamide
CID 122142531
N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 78857037
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
CID 111697440
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide
CID 114310754
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide (CID 113396279) is N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)N[C@H](C)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide?
The InChIKey is XQTSIXKKNDIOPF-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7-3-9(5-10(4-7)13(16)17)11(15)12-8(2)6-14/h3-5,8,14H,6H2,1-2H3,(H,12,15)/t8-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide?
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide has a molecular weight of 238.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 113396279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).