2,3-diamino-4-hydroxybenzonitrile

C7H7N3O — CID 171010799

IUPAC2,3-diamino-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(N)c1N
InChIInChI=1S/C7H7N3O/c8-3-4-1-2-5(11)7(10)6(4)9/h1-2,11H,9-10H2
InChIKeyXGLXRALBPHNVJE-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.43
Rot. Bonds

About 2,3-diamino-4-hydroxybenzonitrile

2,3-diamino-4-hydroxybenzonitrile (PubChem CID 171010799) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 2,3-diamino-4-hydroxybenzonitrile.

Molecular Properties

Compound Name2,3-diamino-4-hydroxybenzonitrile
PubChem CID171010799
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name2,3-diamino-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(N)c1N
InChIInChI=1S/C7H7N3O/c8-3-4-1-2-5(11)7(10)6(4)9/h1-2,11H,9-10H2
InChIKeyXGLXRALBPHNVJE-UHFFFAOYSA-N
XLogP0.43
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171011750
2-amino-3-(2-chloroacetyl)-4-hydroxybenzonitrile
CID 171011619
2,3-diamino-6-hydroxybenzonitrile
CID 171010928
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
2,4-dihydroxybenzonitrile
CID 3017520
8-aminoquinoline-7-carbonitrile
CID 13439027
2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 90015414
2-fluoro-4-hydroxy-3-iodobenzonitrile
CID 66988798
2-bromo-4-hydroxy-3-methylbenzonitrile
CID 131627125
4-acetyl-3-amino-2-hydroxybenzonitrile
CID 171012109
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
2-(2-amino-3-hydroxyphenoxy)-6-methylpyridine-3-carbonitrile
CID 114764695

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-4-hydroxybenzonitrile?
The IUPAC name of 2,3-diamino-4-hydroxybenzonitrile (CID 171010799) is 2,3-diamino-4-hydroxybenzonitrile.
What is the SMILES notation for 2,3-diamino-4-hydroxybenzonitrile?
The canonical SMILES for 2,3-diamino-4-hydroxybenzonitrile is N#Cc1ccc(O)c(N)c1N.
What is the InChIKey of 2,3-diamino-4-hydroxybenzonitrile?
The InChIKey is XGLXRALBPHNVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c8-3-4-1-2-5(11)7(10)6(4)9/h1-2,11H,9-10H2.
What are the key properties of 2,3-diamino-4-hydroxybenzonitrile?
2,3-diamino-4-hydroxybenzonitrile has a molecular weight of 149.15 g/mol, XLogP of 0.43, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-hydroxybenzonitrile is sourced from PubChem (CID 171010799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).