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

C11H15N3O3 — CID 98540266

IUPACN-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N[C@H](C)CN)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c1-7(6-12)13-11(15)9-4-3-5-10(8(9)2)14(16)17/h3-5,7H,6,12H2,1-2H3,(H,13,15)/t7-/m1/s1
InChIKeyXNPBZUCPVVZACX-SSDOTTSWSA-N
MW237.26 g/mol
LogP0.98
Rot. Bonds4

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

N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 98540266) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID98540266
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC NameN-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)N[C@H](C)CN)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c1-7(6-12)13-11(15)9-4-3-5-10(8(9)2)14(16)17/h3-5,7H,6,12H2,1-2H3,(H,13,15)/t7-/m1/s1
InChIKeyXNPBZUCPVVZACX-SSDOTTSWSA-N
XLogP0.98
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.98
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

2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-aminopropan-2-yl)-2,3-dimethylbenzamide
CID 63731328
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
CID 113276013
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide
CID 129381989
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716396

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide (CID 98540266) is N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)N[C@H](C)CN)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is XNPBZUCPVVZACX-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-7(6-12)13-11(15)9-4-3-5-10(8(9)2)14(16)17/h3-5,7H,6,12H2,1-2H3,(H,13,15)/t7-/m1/s1.
What are the key properties of N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide?
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 237.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 98540266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).