2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione

C14H15NO3 — CID 156630832

IUPAC2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione
SMILESCOC1=C(CN(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-15(2)8-11-12(16)9-6-4-5-7-10(9)13(17)14(11)18-3/h4-7H,8H2,1-3H3
InChIKeyPJTZTEQJZFRNEJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.53
Rot. Bonds3

About 2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione

2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione (PubChem CID 156630832) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione
PubChem CID156630832
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione
SMILESCOC1=C(CN(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H15NO3/c1-15(2)8-11-12(16)9-6-4-5-7-10(9)13(17)14(11)18-3/h4-7H,8H2,1-3H3
InChIKeyPJTZTEQJZFRNEJ-UHFFFAOYSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione (CID 156630832) is 2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione is COC1=C(CN(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione?
The InChIKey is PJTZTEQJZFRNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-15(2)8-11-12(16)9-6-4-5-7-10(9)13(17)14(11)18-3/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione?
2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione has a molecular weight of 245.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 156630832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).