3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile

C14H11N3O3 — CID 114332529

IUPAC3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cccc(NCc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O3/c15-8-11-2-1-3-13(14(11)17(19)20)16-9-10-4-6-12(18)7-5-10/h1-7,16,18H,9H2
InChIKeyLYSYQQSNWNZLTC-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.78
Rot. Bonds4

About 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile

3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile (PubChem CID 114332529) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
PubChem CID114332529
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
SMILESN#Cc1cccc(NCc2ccc(O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O3/c15-8-11-2-1-3-13(14(11)17(19)20)16-9-10-4-6-12(18)7-5-10/h1-7,16,18H,9H2
InChIKeyLYSYQQSNWNZLTC-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
2-nitro-3-(1H-pyrazol-4-ylmethylamino)benzonitrile
CID 104717708
4-[(2-nitroanilino)methyl]phenol
CID 43425831
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
2-(3-cyano-2-nitroanilino)-N-ethylacetamide
CID 104717679
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350
3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 104718033
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile (CID 114332529) is 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile is N#Cc1cccc(NCc2ccc(O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile?
The InChIKey is LYSYQQSNWNZLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-8-11-2-1-3-13(14(11)17(19)20)16-9-10-4-6-12(18)7-5-10/h1-7,16,18H,9H2.
What are the key properties of 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile?
3-[(4-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 3-[(4-hydroxyphenyl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 114332529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).