(2S)-2-(2-benzoylanilino)propanal

C16H15NO2 — CID 90887440

IUPAC(2S)-2-(2-benzoylanilino)propanal
SMILESC[C@@H](C=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C16H15NO2/c1-12(11-18)17-15-10-6-5-9-14(15)16(19)13-7-3-2-4-8-13/h2-12,17H,1H3/t12-/m0/s1
InChIKeyNGKFYCHZSSZTJY-LBPRGKRZSA-N
MW253.30 g/mol
LogP2.92
Rot. Bonds5

About (2S)-2-(2-benzoylanilino)propanal

(2S)-2-(2-benzoylanilino)propanal (PubChem CID 90887440) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)propanal.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)propanal
PubChem CID90887440
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-(2-benzoylanilino)propanal
SMILESC[C@@H](C=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C16H15NO2/c1-12(11-18)17-15-10-6-5-9-14(15)16(19)13-7-3-2-4-8-13/h2-12,17H,1H3/t12-/m0/s1
InChIKeyNGKFYCHZSSZTJY-LBPRGKRZSA-N
XLogP2.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)propanal?
The IUPAC name of (2S)-2-(2-benzoylanilino)propanal (CID 90887440) is (2S)-2-(2-benzoylanilino)propanal.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)propanal?
The canonical SMILES for (2S)-2-(2-benzoylanilino)propanal is C[C@@H](C=O)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)propanal?
The InChIKey is NGKFYCHZSSZTJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15NO2/c1-12(11-18)17-15-10-6-5-9-14(15)16(19)13-7-3-2-4-8-13/h2-12,17H,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)propanal?
(2S)-2-(2-benzoylanilino)propanal has a molecular weight of 253.30 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)propanal is sourced from PubChem (CID 90887440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).