2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one

C16H16Cl2N2O — CID 23505318

IUPAC2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCCN(CC)c1ccc(/N=C2\C=C(Cl)C(=O)C=C2Cl)cc1
InChIInChI=1S/C16H16Cl2N2O/c1-3-20(4-2)12-7-5-11(6-8-12)19-15-9-14(18)16(21)10-13(15)17/h5-10H,3-4H2,1-2H3/b19-15+
InChIKeyOYRKJRJHCOXWTK-XDJHFCHBSA-N
MW323.22 g/mol
LogP4.43
Rot. Bonds4

About 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one

2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 23505318) has the molecular formula C16H16Cl2N2O and a molecular weight of 323.22 g/mol. Its IUPAC name is 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one
PubChem CID23505318
Molecular FormulaC16H16Cl2N2O
Molecular Weight323.22 g/mol
Exact Mass322.06
IUPAC Name2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCCN(CC)c1ccc(/N=C2\C=C(Cl)C(=O)C=C2Cl)cc1
InChIInChI=1S/C16H16Cl2N2O/c1-3-20(4-2)12-7-5-11(6-8-12)19-15-9-14(18)16(21)10-13(15)17/h5-10H,3-4H2,1-2H3/b19-15+
InChIKeyOYRKJRJHCOXWTK-XDJHFCHBSA-N
XLogP4.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one (CID 23505318) is 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one is CCN(CC)c1ccc(/N=C2\C=C(Cl)C(=O)C=C2Cl)cc1.
What is the InChIKey of 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is OYRKJRJHCOXWTK-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H16Cl2N2O/c1-3-20(4-2)12-7-5-11(6-8-12)19-15-9-14(18)16(21)10-13(15)17/h5-10H,3-4H2,1-2H3/b19-15+.
What are the key properties of 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 323.22 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 23505318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).