2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione

C10H12Cl2N2O4 — CID 14112948

IUPAC2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(NCCO)C(=O)C(Cl)=C1NCCO
InChIInChI=1S/C10H12Cl2N2O4/c11-5-7(13-1-3-15)9(17)6(12)8(10(5)18)14-2-4-16/h13-16H,1-4H2
InChIKeySPCMVBSYISBCEI-UHFFFAOYSA-N
MW295.12 g/mol
LogP-0.80
Rot. Bonds6

About 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 14112948) has the molecular formula C10H12Cl2N2O4 and a molecular weight of 295.12 g/mol. Its IUPAC name is 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID14112948
Molecular FormulaC10H12Cl2N2O4
Molecular Weight295.12 g/mol
Exact Mass294.02
IUPAC Name2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(NCCO)C(=O)C(Cl)=C1NCCO
InChIInChI=1S/C10H12Cl2N2O4/c11-5-7(13-1-3-15)9(17)6(12)8(10(5)18)14-2-4-16/h13-16H,1-4H2
InChIKeySPCMVBSYISBCEI-UHFFFAOYSA-N
XLogP-0.80
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione (CID 14112948) is 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(NCCO)C(=O)C(Cl)=C1NCCO.
What is the InChIKey of 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SPCMVBSYISBCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O4/c11-5-7(13-1-3-15)9(17)6(12)8(10(5)18)14-2-4-16/h13-16H,1-4H2.
What are the key properties of 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 295.12 g/mol, XLogP of -0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-bis(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14112948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).