5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

C15H15NO3 — CID 68994013

IUPAC5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
SMILESCC(C)=CCC1=C(O)c2c(N)cccc2C(=O)C1=O
InChIInChI=1S/C15H15NO3/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,17H,7,16H2,1-2H3
InChIKeyCHSZQTCYGIVIIJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.66
Rot. Bonds2

About 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione

5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione (PubChem CID 68994013) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
PubChem CID68994013
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
SMILESCC(C)=CCC1=C(O)c2c(N)cccc2C(=O)C1=O
InChIInChI=1S/C15H15NO3/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,17H,7,16H2,1-2H3
InChIKeyCHSZQTCYGIVIIJ-UHFFFAOYSA-N
XLogP2.66
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
The IUPAC name of 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione (CID 68994013) is 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione.
What is the SMILES notation for 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
The canonical SMILES for 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione is CC(C)=CCC1=C(O)c2c(N)cccc2C(=O)C1=O.
What is the InChIKey of 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
The InChIKey is CHSZQTCYGIVIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,17H,7,16H2,1-2H3.
What are the key properties of 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione?
5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione has a molecular weight of 257.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione is sourced from PubChem (CID 68994013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).