2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione

C16H17NO3 — CID 87600141

IUPAC2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione
SMILESCC1=C(CCNCC2CO2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3/c1-10-12(6-7-17-8-11-9-20-11)16(19)14-5-3-2-4-13(14)15(10)18/h2-5,11,17H,6-9H2,1H3
InChIKeyNACCBMAKHPCVKQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.76
Rot. Bonds5

About 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione

2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione (PubChem CID 87600141) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione
PubChem CID87600141
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione
SMILESCC1=C(CCNCC2CO2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17NO3/c1-10-12(6-7-17-8-11-9-20-11)16(19)14-5-3-2-4-13(14)15(10)18/h2-5,11,17H,6-9H2,1H3
InChIKeyNACCBMAKHPCVKQ-UHFFFAOYSA-N
XLogP1.76
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione (CID 87600141) is 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione is CC1=C(CCNCC2CO2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione?
The InChIKey is NACCBMAKHPCVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-12(6-7-17-8-11-9-20-11)16(19)14-5-3-2-4-13(14)15(10)18/h2-5,11,17H,6-9H2,1H3.
What are the key properties of 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione?
2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione has a molecular weight of 271.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(oxiran-2-ylmethylamino)ethyl]naphthalene-1,4-dione is sourced from PubChem (CID 87600141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).