3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile

C14H11N3O2 — CID 142621581

IUPAC3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2cc(N=O)ccc2O)c1
InChIInChI=1S/C14H11N3O2/c15-8-10-2-1-3-12(6-10)16-9-11-7-13(17-19)4-5-14(11)18/h1-7,16,18H,9H2
InChIKeyCUFBXCOHNWWOGI-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.27
Rot. Bonds4

About 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile

3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile (PubChem CID 142621581) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile
PubChem CID142621581
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile
SMILESN#Cc1cccc(NCc2cc(N=O)ccc2O)c1
InChIInChI=1S/C14H11N3O2/c15-8-10-2-1-3-12(6-10)16-9-11-7-13(17-19)4-5-14(11)18/h1-7,16,18H,9H2
InChIKeyCUFBXCOHNWWOGI-UHFFFAOYSA-N
XLogP3.27
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethynylanilino)methyl]-5-nitrosophenol
CID 142621586
2-[(3-methoxyanilino)methyl]-4-nitrosophenol
CID 142621590
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
3-[(3-cyanoanilino)methyl]thiophene-2-carboxylic acid
CID 103234348
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
3-(quinolin-8-ylmethylamino)benzonitrile
CID 28615937
5-[(2-hydroxyphenyl)methylamino]pyridine-3-carbonitrile
CID 53252163
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile?
The IUPAC name of 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile (CID 142621581) is 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile?
The canonical SMILES for 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile is N#Cc1cccc(NCc2cc(N=O)ccc2O)c1.
What is the InChIKey of 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile?
The InChIKey is CUFBXCOHNWWOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-8-10-2-1-3-12(6-10)16-9-11-7-13(17-19)4-5-14(11)18/h1-7,16,18H,9H2.
What are the key properties of 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile?
3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile has a molecular weight of 253.26 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-5-nitrosophenyl)methylamino]benzonitrile is sourced from PubChem (CID 142621581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).