4-amino-3-hydroxybenzonitrile;hydrochloride

C7H7ClN2O — CID 57364476

IUPAC4-amino-3-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(N)c(O)c1
InChIInChI=1S/C7H6N2O.ClH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,10H,9H2;1H
InChIKeyQDCPSCRTSPIJTJ-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.27
Rot. Bonds

About 4-amino-3-hydroxybenzonitrile;hydrochloride

4-amino-3-hydroxybenzonitrile;hydrochloride (PubChem CID 57364476) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 4-amino-3-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-amino-3-hydroxybenzonitrile;hydrochloride
PubChem CID57364476
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name4-amino-3-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(N)c(O)c1
InChIInChI=1S/C7H6N2O.ClH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,10H,9H2;1H
InChIKeyQDCPSCRTSPIJTJ-UHFFFAOYSA-N
XLogP1.27
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-methylbenzonitrile
CID 7010316
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
4-amino-3-fluorobenzonitrile;methane
CID 174516091
3-amino-4-methylbenzonitrile;ethane
CID 145234513
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740
3,5-diamino-4-hydroxybenzonitrile
CID 121474242
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
(2-amino-5-cyanophenyl) hypofluorite
CID 142393314
3-(deuteriomethyl)-4-hydroxybenzonitrile
CID 170699485
CID 89097947
CID 89097947
3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
CID 154951803
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 4-amino-3-hydroxybenzonitrile;hydrochloride (CID 57364476) is 4-amino-3-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 4-amino-3-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 4-amino-3-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1ccc(N)c(O)c1.
What is the InChIKey of 4-amino-3-hydroxybenzonitrile;hydrochloride?
The InChIKey is QDCPSCRTSPIJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O.ClH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,10H,9H2;1H.
What are the key properties of 4-amino-3-hydroxybenzonitrile;hydrochloride?
4-amino-3-hydroxybenzonitrile;hydrochloride has a molecular weight of 170.60 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 57364476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).