3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione

C10H13NO3 — CID 57142968

IUPAC3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione
SMILESNC1(O)CC(=O)C2CCC=CC2C1=O
InChIInChI=1S/C10H13NO3/c11-10(14)5-8(12)6-3-1-2-4-7(6)9(10)13/h2,4,6-7,14H,1,3,5,11H2
InChIKeyLKSIWBPNRZCTSJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.24
Rot. Bonds

About 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione

3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione (PubChem CID 57142968) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione
PubChem CID57142968
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione
SMILESNC1(O)CC(=O)C2CCC=CC2C1=O
InChIInChI=1S/C10H13NO3/c11-10(14)5-8(12)6-3-1-2-4-7(6)9(10)13/h2,4,6-7,14H,1,3,5,11H2
InChIKeyLKSIWBPNRZCTSJ-UHFFFAOYSA-N
XLogP-0.24
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione?
The IUPAC name of 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione (CID 57142968) is 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione.
What is the SMILES notation for 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione?
The canonical SMILES for 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione is NC1(O)CC(=O)C2CCC=CC2C1=O.
What is the InChIKey of 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione?
The InChIKey is LKSIWBPNRZCTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c11-10(14)5-8(12)6-3-1-2-4-7(6)9(10)13/h2,4,6-7,14H,1,3,5,11H2.
What are the key properties of 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione?
3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione has a molecular weight of 195.22 g/mol, XLogP of -0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1,4-dione is sourced from PubChem (CID 57142968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).