4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride

C11H9ClN2O — CID 21221862

IUPAC4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc(O)c(N)c2ccccc12
InChIInChI=1S/C11H8N2O.ClH/c12-6-7-5-10(14)11(13)9-4-2-1-3-8(7)9;/h1-5,14H,13H2;1H
InChIKeyYRGQSGLBPCOLMK-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.42
Rot. Bonds

About 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride

4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride (PubChem CID 21221862) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride
PubChem CID21221862
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc(O)c(N)c2ccccc12
InChIInChI=1S/C11H8N2O.ClH/c12-6-7-5-10(14)11(13)9-4-2-1-3-8(7)9;/h1-5,14H,13H2;1H
InChIKeyYRGQSGLBPCOLMK-UHFFFAOYSA-N
XLogP2.42
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride?
The IUPAC name of 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride (CID 21221862) is 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride.
What is the SMILES notation for 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride?
The canonical SMILES for 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride is Cl.N#Cc1cc(O)c(N)c2ccccc12.
What is the InChIKey of 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride?
The InChIKey is YRGQSGLBPCOLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O.ClH/c12-6-7-5-10(14)11(13)9-4-2-1-3-8(7)9;/h1-5,14H,13H2;1H.
What are the key properties of 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride?
4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride has a molecular weight of 220.66 g/mol, XLogP of 2.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxynaphthalene-1-carbonitrile;hydrochloride is sourced from PubChem (CID 21221862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).