(2S)-2-amino-3-(3-nitrophenyl)propanal

C9H10N2O3 — CID 56616936

IUPAC(2S)-2-amino-3-(3-nitrophenyl)propanal
SMILESN[C@H](C=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O3/c10-8(6-12)4-7-2-1-3-9(5-7)11(13)14/h1-3,5-6,8H,4,10H2/t8-/m0/s1
InChIKeyWQIIGXGKQSLUCL-QMMMGPOBSA-N
MW194.19 g/mol
LogP0.66
Rot. Bonds4

About (2S)-2-amino-3-(3-nitrophenyl)propanal

(2S)-2-amino-3-(3-nitrophenyl)propanal (PubChem CID 56616936) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-nitrophenyl)propanal.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-nitrophenyl)propanal
PubChem CID56616936
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name(2S)-2-amino-3-(3-nitrophenyl)propanal
SMILESN[C@H](C=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O3/c10-8(6-12)4-7-2-1-3-9(5-7)11(13)14/h1-3,5-6,8H,4,10H2/t8-/m0/s1
InChIKeyWQIIGXGKQSLUCL-QMMMGPOBSA-N
XLogP0.66
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-nitrophenyl)propanal?
The IUPAC name of (2S)-2-amino-3-(3-nitrophenyl)propanal (CID 56616936) is (2S)-2-amino-3-(3-nitrophenyl)propanal.
What is the SMILES notation for (2S)-2-amino-3-(3-nitrophenyl)propanal?
The canonical SMILES for (2S)-2-amino-3-(3-nitrophenyl)propanal is N[C@H](C=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-3-(3-nitrophenyl)propanal?
The InChIKey is WQIIGXGKQSLUCL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-8(6-12)4-7-2-1-3-9(5-7)11(13)14/h1-3,5-6,8H,4,10H2/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-nitrophenyl)propanal?
(2S)-2-amino-3-(3-nitrophenyl)propanal has a molecular weight of 194.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-nitrophenyl)propanal is sourced from PubChem (CID 56616936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).