3,5-diamino-4-hydroxybenzonitrile

C7H7N3O — CID 121474242

IUPAC3,5-diamino-4-hydroxybenzonitrile
SMILESN#Cc1cc(N)c(O)c(N)c1
InChIInChI=1S/C7H7N3O/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2,11H,9-10H2
InChIKeyXXPBNEBRLHEVTL-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.43
Rot. Bonds

About 3,5-diamino-4-hydroxybenzonitrile

3,5-diamino-4-hydroxybenzonitrile (PubChem CID 121474242) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 3,5-diamino-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3,5-diamino-4-hydroxybenzonitrile
PubChem CID121474242
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name3,5-diamino-4-hydroxybenzonitrile
SMILESN#Cc1cc(N)c(O)c(N)c1
InChIInChI=1S/C7H7N3O/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2,11H,9-10H2
InChIKeyXXPBNEBRLHEVTL-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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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-hydroxybenzonitrile?
The IUPAC name of 3,5-diamino-4-hydroxybenzonitrile (CID 121474242) is 3,5-diamino-4-hydroxybenzonitrile.
What is the SMILES notation for 3,5-diamino-4-hydroxybenzonitrile?
The canonical SMILES for 3,5-diamino-4-hydroxybenzonitrile is N#Cc1cc(N)c(O)c(N)c1.
What is the InChIKey of 3,5-diamino-4-hydroxybenzonitrile?
The InChIKey is XXPBNEBRLHEVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c8-3-4-1-5(9)7(11)6(10)2-4/h1-2,11H,9-10H2.
What are the key properties of 3,5-diamino-4-hydroxybenzonitrile?
3,5-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 3,5-diamino-4-hydroxybenzonitrile is sourced from PubChem (CID 121474242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).