5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile

C14H11N3O3 — CID 104843463

IUPAC5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCc2ccccc2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O3/c15-8-11-7-12(5-6-13(11)17(19)20)16-9-10-3-1-2-4-14(10)18/h1-7,16,18H,9H2
InChIKeyWHNLIZPZJDNCGC-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.78
Rot. Bonds4

About 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile

5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile (PubChem CID 104843463) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
PubChem CID104843463
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cc(NCc2ccccc2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O3/c15-8-11-7-12(5-6-13(11)17(19)20)16-9-10-3-1-2-4-14(10)18/h1-7,16,18H,9H2
InChIKeyWHNLIZPZJDNCGC-UHFFFAOYSA-N
XLogP2.78
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
2-chloro-4-[(2-nitrophenyl)methylamino]benzonitrile
CID 43347941
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
CID 106417672
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile (CID 104843463) is 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile is N#Cc1cc(NCc2ccccc2O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile?
The InChIKey is WHNLIZPZJDNCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-8-11-7-12(5-6-13(11)17(19)20)16-9-10-3-1-2-4-14(10)18/h1-7,16,18H,9H2.
What are the key properties of 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile?
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile has a molecular weight of 269.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 104843463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).