2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione

C14H20Cl2N2O2 — CID 12712615

IUPAC2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
SMILESCCCCNC1=C(Cl)C(=O)C(NCCCC)=C(Cl)C1=O
InChIInChI=1S/C14H20Cl2N2O2/c1-3-5-7-17-11-9(15)14(20)12(10(16)13(11)19)18-8-6-4-2/h17-18H,3-8H2,1-2H3
InChIKeyAYTJYTDUMXMOHS-UHFFFAOYSA-N
MW319.23 g/mol
LogP2.82
Rot. Bonds8

About 2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione

2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione (PubChem CID 12712615) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
PubChem CID12712615
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
SMILESCCCCNC1=C(Cl)C(=O)C(NCCCC)=C(Cl)C1=O
InChIInChI=1S/C14H20Cl2N2O2/c1-3-5-7-17-11-9(15)14(20)12(10(16)13(11)19)18-8-6-4-2/h17-18H,3-8H2,1-2H3
InChIKeyAYTJYTDUMXMOHS-UHFFFAOYSA-N
XLogP2.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione (CID 12712615) is 2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione is CCCCNC1=C(Cl)C(=O)C(NCCCC)=C(Cl)C1=O.
What is the InChIKey of 2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
The InChIKey is AYTJYTDUMXMOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2/c1-3-5-7-17-11-9(15)14(20)12(10(16)13(11)19)18-8-6-4-2/h17-18H,3-8H2,1-2H3.
What are the key properties of 2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 319.23 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12712615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).