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

C14H20Cl2N2O2 — CID 56695799

IUPAC2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)NC1=C(Cl)C(=O)C(NC(C)(C)C)=C(Cl)C1=O
InChIInChI=1S/C14H20Cl2N2O2/c1-13(2,3)17-9-7(15)12(20)10(8(16)11(9)19)18-14(4,5)6/h17-18H,1-6H3
InChIKeyLHDGDEUZCMIJOZ-UHFFFAOYSA-N
MW319.23 g/mol
LogP2.82
Rot. Bonds2

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

2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione (PubChem CID 56695799) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
PubChem CID56695799
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)NC1=C(Cl)C(=O)C(NC(C)(C)C)=C(Cl)C1=O
InChIInChI=1S/C14H20Cl2N2O2/c1-13(2,3)17-9-7(15)12(20)10(8(16)11(9)19)18-14(4,5)6/h17-18H,1-6H3
InChIKeyLHDGDEUZCMIJOZ-UHFFFAOYSA-N
XLogP2.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Acetamide, N,N'-(2,5-dichloro-3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)bis-
CID 347386
N-[2,5-dichloro-3,6-dioxo-4-(propanoylamino)cyclohexa-1,4-dien-1-yl]propanamide
CID 323616
2,5-Dichloro-3-(diethylamino)-6-(ethylamino)cyclohexa-2,5-diene-1,4-dione
CID 102148640
2,5-Bis(butylamino)-3,6-dichlorocyclohexa-3,5-diene-1,4-dione
CID 12712615
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(butylamino)-3,6-dichloro-
CID 163360524
4-Pyridinol, 3-amino-5-chloro-2,6-dimethyl-
CID 599103
4-Pyridinol 3,5-dichloro-2-ethyl-6-methyl-
CID 609392
4-Pyridinol, 3,5-dichloro-2,6-diethyl-
CID 613051
CID 17579577
CID 17579577
2,5-Dichloro-3,6-bis(ethylamino)cyclohexa-2,5-diene-1,4-dione
CID 21275007
2,5-Dichloro-3,6-bis(propylamino)cyclohexa-2,5-diene-1,4-dione
CID 71373064
N-[4-(butanoylamino)-2,5-dichloro-3,6-dioxocyclohexa-1,4-dien-1-yl]butanamide
CID 131844426

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione (CID 56695799) is 2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione is CC(C)(C)NC1=C(Cl)C(=O)C(NC(C)(C)C)=C(Cl)C1=O.
What is the InChIKey of 2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
The InChIKey is LHDGDEUZCMIJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O2/c1-13(2,3)17-9-7(15)12(20)10(8(16)11(9)19)18-14(4,5)6/h17-18H,1-6H3.
What are the key properties of 2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione?
2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 319.23 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(tert-butylamino)-3,6-dichlorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56695799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).