2-(oct-3-ynylamino)naphthalene-1,4-dione

C18H19NO2 — CID 146335419

IUPAC2-(oct-3-ynylamino)naphthalene-1,4-dione
SMILESCCCCC#CCCNC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19NO2/c1-2-3-4-5-6-9-12-19-16-13-17(20)14-10-7-8-11-15(14)18(16)21/h7-8,10-11,13,19H,2-4,9,12H2,1H3
InChIKeySHOWOLFKAPCTSP-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.12
Rot. Bonds5

About 2-(oct-3-ynylamino)naphthalene-1,4-dione

2-(oct-3-ynylamino)naphthalene-1,4-dione (PubChem CID 146335419) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(oct-3-ynylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(oct-3-ynylamino)naphthalene-1,4-dione
PubChem CID146335419
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(oct-3-ynylamino)naphthalene-1,4-dione
SMILESCCCCC#CCCNC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C18H19NO2/c1-2-3-4-5-6-9-12-19-16-13-17(20)14-10-7-8-11-15(14)18(16)21/h7-8,10-11,13,19H,2-4,9,12H2,1H3
InChIKeySHOWOLFKAPCTSP-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oct-3-ynylamino)naphthalene-1,4-dione?
The IUPAC name of 2-(oct-3-ynylamino)naphthalene-1,4-dione (CID 146335419) is 2-(oct-3-ynylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(oct-3-ynylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-(oct-3-ynylamino)naphthalene-1,4-dione is CCCCC#CCCNC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(oct-3-ynylamino)naphthalene-1,4-dione?
The InChIKey is SHOWOLFKAPCTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-3-4-5-6-9-12-19-16-13-17(20)14-10-7-8-11-15(14)18(16)21/h7-8,10-11,13,19H,2-4,9,12H2,1H3.
What are the key properties of 2-(oct-3-ynylamino)naphthalene-1,4-dione?
2-(oct-3-ynylamino)naphthalene-1,4-dione has a molecular weight of 281.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oct-3-ynylamino)naphthalene-1,4-dione is sourced from PubChem (CID 146335419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).