2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile

C8H5N3O2 — CID 90015414

IUPAC2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1N
InChIInChI=1S/C8H5N3O2/c9-2-4-1-6(12)8(13)5(3-10)7(4)11/h1,12-13H,11H2
InChIKeyLPPKZFJPKJTNGQ-UHFFFAOYSA-N
MW175.15 g/mol
LogP0.42
Rot. Bonds

About 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile

2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile (PubChem CID 90015414) has the molecular formula C8H5N3O2 and a molecular weight of 175.15 g/mol. Its IUPAC name is 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile
PubChem CID90015414
Molecular FormulaC8H5N3O2
Molecular Weight175.15 g/mol
Exact Mass175.04
IUPAC Name2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1N
InChIInChI=1S/C8H5N3O2/c9-2-4-1-6(12)8(13)5(3-10)7(4)11/h1,12-13H,11H2
InChIKeyLPPKZFJPKJTNGQ-UHFFFAOYSA-N
XLogP0.42
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile
CID 90016422
4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile
CID 90015356
4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile
CID 90015593
4-chloro-3,5-dihydroxybenzene-1,2-dicarbonitrile
CID 150094247
2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72550789
4,5-dihydroxy-2-morpholin-4-ylbenzene-1,3-dicarbonitrile
CID 90015410
2-(cyclopenten-1-yl)-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 90016352
2,6-dichloro-3,4-dihydroxybenzonitrile
CID 45092966
4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile
CID 72551011
2,3-diamino-4-hydroxybenzonitrile
CID 171010799
4,5-dihydroxy-2-[(E)-4-methylpent-1-enyl]benzene-1,3-dicarbonitrile
CID 90015869
3-chloro-2-fluoro-5,6-dihydroxybenzonitrile
CID 117280912

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile (CID 90015414) is 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile is N#Cc1cc(O)c(O)c(C#N)c1N.
What is the InChIKey of 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The InChIKey is LPPKZFJPKJTNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O2/c9-2-4-1-6(12)8(13)5(3-10)7(4)11/h1,12-13H,11H2.
What are the key properties of 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile?
2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile has a molecular weight of 175.15 g/mol, XLogP of 0.42, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).