2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione

C13H18Cl2N2O2 — CID 163360524

IUPAC2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCNC1=C(Cl)C(=O)C(NCCC)=C(Cl)C1=O
InChIInChI=1S/C13H18Cl2N2O2/c1-3-5-7-17-11-9(15)12(18)10(16-6-4-2)8(14)13(11)19/h16-17H,3-7H2,1-2H3
InChIKeyFPZJZJWTOYNVPD-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.43
Rot. Bonds7

About 2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione

2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 163360524) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID163360524
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Name2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCNC1=C(Cl)C(=O)C(NCCC)=C(Cl)C1=O
InChIInChI=1S/C13H18Cl2N2O2/c1-3-5-7-17-11-9(15)12(18)10(16-6-4-2)8(14)13(11)19/h16-17H,3-7H2,1-2H3
InChIKeyFPZJZJWTOYNVPD-UHFFFAOYSA-N
XLogP2.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.43
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-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione (CID 163360524) is 2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione is CCCCNC1=C(Cl)C(=O)C(NCCC)=C(Cl)C1=O.
What is the InChIKey of 2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FPZJZJWTOYNVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c1-3-5-7-17-11-9(15)12(18)10(16-6-4-2)8(14)13(11)19/h16-17H,3-7H2,1-2H3.
What are the key properties of 2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione?
2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 305.20 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-3,6-dichloro-5-(propylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 163360524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).