3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile

C17H15N3O3 — CID 10308489

IUPAC3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(/C=N/[C@@H](CO)Cc2ccccc2)c1
InChIInChI=1S/C17H15N3O3/c18-10-14-6-7-17(20(22)23)15(8-14)11-19-16(12-21)9-13-4-2-1-3-5-13/h1-8,11,16,21H,9,12H2/b19-11+/t16-/m1/s1
InChIKeyBAJQVCCQNNUJIZ-YDDPGSGASA-N
MW309.33 g/mol
LogP2.49
Rot. Bonds6

About 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile

3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile (PubChem CID 10308489) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile
PubChem CID10308489
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(/C=N/[C@@H](CO)Cc2ccccc2)c1
InChIInChI=1S/C17H15N3O3/c18-10-14-6-7-17(20(22)23)15(8-14)11-19-16(12-21)9-13-4-2-1-3-5-13/h1-8,11,16,21H,9,12H2/b19-11+/t16-/m1/s1
InChIKeyBAJQVCCQNNUJIZ-YDDPGSGASA-N
XLogP2.49
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
4-chloro-2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]phenol
CID 145079806
N-[(5-cyano-2-nitrophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-sulfonamide
CID 58666174
(5-cyano-2-nitrophenyl)-[(1S)-1-phenylethyl]carbamic acid
CID 174751608
2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
CID 141330960
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
N-(3-amino-3-oxopropyl)-2-(4-cyano-2-nitroanilino)-3-phenylpropanamide
CID 71908166
2-(5-fluoro-2-nitroanilino)-3-phenylpropan-1-ol
CID 63260608
2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol
CID 65343602

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile?
The IUPAC name of 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile (CID 10308489) is 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(/C=N/[C@@H](CO)Cc2ccccc2)c1.
What is the InChIKey of 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile?
The InChIKey is BAJQVCCQNNUJIZ-YDDPGSGASA-N. The full InChI is InChI=1S/C17H15N3O3/c18-10-14-6-7-17(20(22)23)15(8-14)11-19-16(12-21)9-13-4-2-1-3-5-13/h1-8,11,16,21H,9,12H2/b19-11+/t16-/m1/s1.
What are the key properties of 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile?
3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile has a molecular weight of 309.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-4-nitrobenzonitrile is sourced from PubChem (CID 10308489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).