5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile

C15H13N3O3 — CID 115500143

IUPAC5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCC(O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O3/c16-9-12-8-13(6-7-14(12)18(20)21)17-10-15(19)11-4-2-1-3-5-11/h1-8,15,17,19H,10H2
InChIKeyHUJJEXPOPREPSP-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.61
Rot. Bonds5

About 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile

5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile (PubChem CID 115500143) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
PubChem CID115500143
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCC(O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O3/c16-9-12-8-13(6-7-14(12)18(20)21)17-10-15(19)11-4-2-1-3-5-11/h1-8,15,17,19H,10H2
InChIKeyHUJJEXPOPREPSP-UHFFFAOYSA-N
XLogP2.61
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 107280291
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile
CID 122142995
(1S)-2-(2,4-dinitroanilino)-1-phenylethanol
CID 9311814
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
CID 75523727

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile (CID 115500143) is 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile is N#Cc1cc(NCC(O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile?
The InChIKey is HUJJEXPOPREPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c16-9-12-8-13(6-7-14(12)18(20)21)17-10-15(19)11-4-2-1-3-5-11/h1-8,15,17,19H,10H2.
What are the key properties of 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile?
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile has a molecular weight of 283.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).