4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile

C9H7N3O2 — CID 605092

IUPAC4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile
SMILESCOc1cc(N)c(O)c(C#N)c1C#N
InChIInChI=1S/C9H7N3O2/c1-14-8-2-7(12)9(13)6(4-11)5(8)3-10/h2,13H,12H2,1H3
InChIKeyDIWWXIPYVKIUDC-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.73
Rot. Bonds1

About 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile

4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile (PubChem CID 605092) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile
PubChem CID605092
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile
SMILESCOc1cc(N)c(O)c(C#N)c1C#N
InChIInChI=1S/C9H7N3O2/c1-14-8-2-7(12)9(13)6(4-11)5(8)3-10/h2,13H,12H2,1H3
InChIKeyDIWWXIPYVKIUDC-UHFFFAOYSA-N
XLogP0.73
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2,6-dimethoxybenzonitrile
CID 71485579
3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
CID 117286568
4-amino-6-methoxy-2,3-dimethylphenol
CID 58463229
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
4-amino-2-(cyanomethyl)-6-methoxybenzonitrile
CID 171012920
2-amino-5,6-dimethoxy-1H-indole-3-carbonitrile
CID 156876776
4-amino-2-methoxy-6-(trifluoromethyl)benzonitrile
CID 122362317
6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
2-amino-5-iodo-4-methoxybenzonitrile
CID 163342952
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
3-amino-2-hydroxy-6-methylbenzonitrile
CID 21184585
2,4-diamino-5-methoxybenzonitrile
CID 171011985

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile (CID 605092) is 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile is COc1cc(N)c(O)c(C#N)c1C#N.
What is the InChIKey of 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile?
The InChIKey is DIWWXIPYVKIUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c1-14-8-2-7(12)9(13)6(4-11)5(8)3-10/h2,13H,12H2,1H3.
What are the key properties of 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile?
4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile has a molecular weight of 189.17 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxy-6-methoxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 605092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).