2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione

C16H15NO3 — CID 146335409

IUPAC2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione
SMILESCC#CCC(CO)NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C16H15NO3/c1-2-3-6-11(10-18)17-14-9-15(19)12-7-4-5-8-13(12)16(14)20/h4-5,7-9,11,17-18H,6,10H2,1H3
InChIKeyVGZUMFUTWDHLTD-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.31
Rot. Bonds4

About 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione

2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione (PubChem CID 146335409) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione
PubChem CID146335409
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione
SMILESCC#CCC(CO)NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C16H15NO3/c1-2-3-6-11(10-18)17-14-9-15(19)12-7-4-5-8-13(12)16(14)20/h4-5,7-9,11,17-18H,6,10H2,1H3
InChIKeyVGZUMFUTWDHLTD-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione?
The IUPAC name of 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione (CID 146335409) is 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione is CC#CCC(CO)NC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione?
The InChIKey is VGZUMFUTWDHLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-3-6-11(10-18)17-14-9-15(19)12-7-4-5-8-13(12)16(14)20/h4-5,7-9,11,17-18H,6,10H2,1H3.
What are the key properties of 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione?
2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione has a molecular weight of 269.30 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyhex-4-yn-2-ylamino)naphthalene-1,4-dione is sourced from PubChem (CID 146335409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).