3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile

C9H8N2O2 — CID 130053994

IUPAC3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESN#Cc1cc(O)cc2c1C(N)CO2
InChIInChI=1S/C9H8N2O2/c10-3-5-1-6(12)2-8-9(5)7(11)4-13-8/h1-2,7,12H,4,11H2
InChIKeyRLAQVYWCZMDOOP-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.66
Rot. Bonds

About 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile

3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile (PubChem CID 130053994) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile.

Molecular Properties

Compound Name3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile
PubChem CID130053994
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESN#Cc1cc(O)cc2c1C(N)CO2
InChIInChI=1S/C9H8N2O2/c10-3-5-1-6(12)2-8-9(5)7(11)4-13-8/h1-2,7,12H,4,11H2
InChIKeyRLAQVYWCZMDOOP-UHFFFAOYSA-N
XLogP0.66
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 130948807
(3S)-3-amino-5-fluoro-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 55292285
3-amino-4-ethyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 130053828
(3R)-3-amino-4-chloro-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 131101529
(3R)-3-amino-6-iodo-2,3-dihydro-1-benzofuran-4-ol
CID 130673906
(3S)-3-amino-6-bromo-2,3-dihydro-1-benzofuran-4-ol
CID 131101542
(3S)-3-amino-6-iodo-2,3-dihydro-1-benzofuran-4-ol
CID 130615232
(3R)-3-amino-4-fluoro-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55271064
(1R)-1-amino-6-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile
CID 130691990
4,6-difluoro-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 75480738
(3R)-3-amino-6-fluoro-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 131128284
(3R)-3-amino-5-methoxy-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 130707445

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile?
The IUPAC name of 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile (CID 130053994) is 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile.
What is the SMILES notation for 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile?
The canonical SMILES for 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile is N#Cc1cc(O)cc2c1C(N)CO2.
What is the InChIKey of 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile?
The InChIKey is RLAQVYWCZMDOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-3-5-1-6(12)2-8-9(5)7(11)4-13-8/h1-2,7,12H,4,11H2.
What are the key properties of 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile?
3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile has a molecular weight of 176.17 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-hydroxy-2,3-dihydro-1-benzofuran-4-carbonitrile is sourced from PubChem (CID 130053994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).