N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide

C13H16N2O4 — CID 39095709

IUPACN-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
SMILESO=C(CC[C@@H]1CCCO1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c16-13(7-6-12-5-2-8-19-12)14-10-3-1-4-11(9-10)15(17)18/h1,3-4,9,12H,2,5-8H2,(H,14,16)/t12-/m0/s1
InChIKeySJFZWITYVSNMIE-LBPRGKRZSA-N
MW264.28 g/mol
LogP2.49
Rot. Bonds5

About N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide

N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide (PubChem CID 39095709) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
PubChem CID39095709
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
SMILESO=C(CC[C@@H]1CCCO1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4/c16-13(7-6-12-5-2-8-19-12)14-10-3-1-4-11(9-10)15(17)18/h1,3-4,9,12H,2,5-8H2,(H,14,16)/t12-/m0/s1
InChIKeySJFZWITYVSNMIE-LBPRGKRZSA-N
XLogP2.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-(3-bromophenyl)-3-(oxan-2-yl)propanamide
CID 63939425
2-(3-nitrophenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 46411615
N-[3-(hydroxymethyl)phenyl]-3-(oxan-2-yl)propanamide
CID 63936119
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-[(2S)-oxan-2-yl]propanamide
CID 97077643
N-[3-[1-(methylamino)ethyl]phenyl]-3-(oxolan-2-yl)propanamide
CID 65157052
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide
CID 97213879
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 55604794
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-3-(oxolan-2-yl)propanamide
CID 55605086
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
N-(4-bromophenyl)-3-(oxolan-2-yl)propanamide
CID 42956700

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide?
The IUPAC name of N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide (CID 39095709) is N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide.
What is the SMILES notation for N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide?
The canonical SMILES for N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide is O=C(CC[C@@H]1CCCO1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide?
The InChIKey is SJFZWITYVSNMIE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-13(7-6-12-5-2-8-19-12)14-10-3-1-4-11(9-10)15(17)18/h1,3-4,9,12H,2,5-8H2,(H,14,16)/t12-/m0/s1.
What are the key properties of N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide?
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide has a molecular weight of 264.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide is sourced from PubChem (CID 39095709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).