7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid

C12H13NO4 — CID 123847582

IUPAC7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid
SMILESO=C(O)N1CCC2c3ccc(O)cc3OC2C1
InChIInChI=1S/C12H13NO4/c14-7-1-2-8-9-3-4-13(12(15)16)6-11(9)17-10(8)5-7/h1-2,5,9,11,14H,3-4,6H2,(H,15,16)
InChIKeyNUKTUXNCKIOQLY-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.62
Rot. Bonds

About 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid

7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid (PubChem CID 123847582) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid
PubChem CID123847582
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid
SMILESO=C(O)N1CCC2c3ccc(O)cc3OC2C1
InChIInChI=1S/C12H13NO4/c14-7-1-2-8-9-3-4-13(12(15)16)6-11(9)17-10(8)5-7/h1-2,5,9,11,14H,3-4,6H2,(H,15,16)
InChIKeyNUKTUXNCKIOQLY-UHFFFAOYSA-N
XLogP1.62
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3-phenylmethoxy-5-propan-2-yloxyphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid
CID 152617867
3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperidine-1-carboxylic acid
CID 141028358
3-amino-4-phenylpiperidine-1-carboxylic acid
CID 77267907
3-hydroxy-4-naphthalen-2-ylpiperidine-1-carboxylic acid
CID 22127361
2-(2-bromo-5-hydroxyphenyl)piperazine-1,4-dicarboxylic acid
CID 174226781
(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one
CID 170383320
8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 67285104
1-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)piperidine-4-carboxylic acid
CID 65056044
3-hydroxy-4-pyridin-3-ylpiperidine-1-carboxylic acid
CID 22126635
4-(4-hydroxyanilino)piperidine-1-carboxylic acid
CID 118918090
[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 167952565
6-[3-(3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 139490316

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid?
The IUPAC name of 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid (CID 123847582) is 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid?
The canonical SMILES for 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid is O=C(O)N1CCC2c3ccc(O)cc3OC2C1.
What is the InChIKey of 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid?
The InChIKey is NUKTUXNCKIOQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-7-1-2-8-9-3-4-13(12(15)16)6-11(9)17-10(8)5-7/h1-2,5,9,11,14H,3-4,6H2,(H,15,16).
What are the key properties of 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid?
7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 123847582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).