2-methyl-3-(propylamino)naphthalene-1,4-dione

C14H15NO2 — CID 10082533

IUPAC2-methyl-3-(propylamino)naphthalene-1,4-dione
SMILESCCCNC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO2/c1-3-8-15-12-9(2)13(16)10-6-4-5-7-11(10)14(12)17/h4-7,15H,3,8H2,1-2H3
InChIKeyCQLKQCKGIGBTKE-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.34
Rot. Bonds3

About 2-methyl-3-(propylamino)naphthalene-1,4-dione

2-methyl-3-(propylamino)naphthalene-1,4-dione (PubChem CID 10082533) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-methyl-3-(propylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-(propylamino)naphthalene-1,4-dione
PubChem CID10082533
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-methyl-3-(propylamino)naphthalene-1,4-dione
SMILESCCCNC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO2/c1-3-8-15-12-9(2)13(16)10-6-4-5-7-11(10)14(12)17/h4-7,15H,3,8H2,1-2H3
InChIKeyCQLKQCKGIGBTKE-UHFFFAOYSA-N
XLogP2.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(propylamino)naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-(propylamino)naphthalene-1,4-dione (CID 10082533) is 2-methyl-3-(propylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-(propylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-(propylamino)naphthalene-1,4-dione is CCCNC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-(propylamino)naphthalene-1,4-dione?
The InChIKey is CQLKQCKGIGBTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-8-15-12-9(2)13(16)10-6-4-5-7-11(10)14(12)17/h4-7,15H,3,8H2,1-2H3.
What are the key properties of 2-methyl-3-(propylamino)naphthalene-1,4-dione?
2-methyl-3-(propylamino)naphthalene-1,4-dione has a molecular weight of 229.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(propylamino)naphthalene-1,4-dione is sourced from PubChem (CID 10082533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).