N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide

C11H14N2O3 — CID 134961228

IUPACN-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide
SMILESCC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1C
InChIInChI=1S/C11H14N2O3/c1-8-5-3-4-6-10(8)11(7-13(15)16)12-9(2)14/h3-6,11H,7H2,1-2H3,(H,12,14)/t11-/m1/s1
InChIKeyZSKHHIWRXNJMCQ-LLVKDONJSA-N
MW222.24 g/mol
LogP1.45
Rot. Bonds4

About N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide

N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide (PubChem CID 134961228) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide
PubChem CID134961228
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC NameN-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide
SMILESCC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1C
InChIInChI=1S/C11H14N2O3/c1-8-5-3-4-6-10(8)11(7-13(15)16)12-9(2)14/h3-6,11H,7H2,1-2H3,(H,12,14)/t11-/m1/s1
InChIKeyZSKHHIWRXNJMCQ-LLVKDONJSA-N
XLogP1.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1S)-1-(3-methylphenyl)-2-nitroethyl]acetamide
CID 134954394
N-[(1R)-1-(furan-2-yl)-2-nitroethyl]acetamide
CID 134967815
2,2-dimethyl-N-[2-nitro-1-(2-propan-2-ylphenyl)ethyl]propanamide
CID 172503558
N-[3-(2-methylphenyl)butan-2-yl]acetamide
CID 20708272
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
tert-butyl N-[1-(2-fluorophenyl)-2-nitroethyl]carbamate
CID 174569642
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
[2-acetamido-2-(2-nitrophenyl)ethyl] acetate
CID 53394519
3-acetamido-N-[1-(2-methylphenyl)ethyl]-3-phenylpropanamide
CID 78776290
1-methyl-2-(1-nitroethyl)benzene
CID 15573827
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
3-(3-methylbut-2-enoylamino)-3-(2-methylphenyl)propanoic acid
CID 86782567

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide?
The IUPAC name of N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide (CID 134961228) is N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide?
The canonical SMILES for N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide is CC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1C.
What is the InChIKey of N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide?
The InChIKey is ZSKHHIWRXNJMCQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8-5-3-4-6-10(8)11(7-13(15)16)12-9(2)14/h3-6,11H,7H2,1-2H3,(H,12,14)/t11-/m1/s1.
What are the key properties of N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide?
N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide has a molecular weight of 222.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methylphenyl)-2-nitroethyl]acetamide is sourced from PubChem (CID 134961228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).