2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione

C14H13Cl2NO4 — CID 13354358

IUPAC2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione
SMILESCCCCNC1=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c2C1=O
InChIInChI=1S/C14H13Cl2NO4/c1-2-3-4-17-6-5-7(18)8-9(12(6)19)14(21)11(16)10(15)13(8)20/h5,17,20-21H,2-4H2,1H3
InChIKeyYPQWDGMLOXAECF-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.06
Rot. Bonds4

About 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione

2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione (PubChem CID 13354358) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione
PubChem CID13354358
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione
SMILESCCCCNC1=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c2C1=O
InChIInChI=1S/C14H13Cl2NO4/c1-2-3-4-17-6-5-7(18)8-9(12(6)19)14(21)11(16)10(15)13(8)20/h5,17,20-21H,2-4H2,1H3
InChIKeyYPQWDGMLOXAECF-UHFFFAOYSA-N
XLogP3.06
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione?
The IUPAC name of 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione (CID 13354358) is 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione?
The canonical SMILES for 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione is CCCCNC1=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c2C1=O.
What is the InChIKey of 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione?
The InChIKey is YPQWDGMLOXAECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c1-2-3-4-17-6-5-7(18)8-9(12(6)19)14(21)11(16)10(15)13(8)20/h5,17,20-21H,2-4H2,1H3.
What are the key properties of 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione?
2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione has a molecular weight of 330.17 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione is sourced from PubChem (CID 13354358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).