5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid

C17H15NO3 — CID 67483941

IUPAC5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=C(O)C=CC(C(=O)O)(c2cccc3ccccc23)C1
InChIInChI=1S/C17H15NO3/c18-14-10-17(16(20)21,9-8-15(14)19)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,19H,10,18H2,(H,20,21)
InChIKeyNDFWPMLKPBBPCV-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.85
Rot. Bonds2

About 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid

5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67483941) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67483941
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=C(O)C=CC(C(=O)O)(c2cccc3ccccc23)C1
InChIInChI=1S/C17H15NO3/c18-14-10-17(16(20)21,9-8-15(14)19)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,19H,10,18H2,(H,20,21)
InChIKeyNDFWPMLKPBBPCV-UHFFFAOYSA-N
XLogP2.85
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid (CID 67483941) is 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid is NC1=C(O)C=CC(C(=O)O)(c2cccc3ccccc23)C1.
What is the InChIKey of 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NDFWPMLKPBBPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c18-14-10-17(16(20)21,9-8-15(14)19)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,19H,10,18H2,(H,20,21).
What are the key properties of 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid?
5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67483941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).