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

C16H17ClN2O — CID 23365957

IUPAC2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCCN(CC)c1ccc(/N=C2/C=CC(=O)C(Cl)=C2)cc1
InChIInChI=1S/C16H17ClN2O/c1-3-19(4-2)14-8-5-12(6-9-14)18-13-7-10-16(20)15(17)11-13/h5-11H,3-4H2,1-2H3/b18-13-
InChIKeyPCLFCXOHECCHFL-AQTBWJFISA-N
MW288.78 g/mol
LogP3.87
Rot. Bonds4

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

2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one (PubChem CID 23365957) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one
PubChem CID23365957
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one
SMILESCCN(CC)c1ccc(/N=C2/C=CC(=O)C(Cl)=C2)cc1
InChIInChI=1S/C16H17ClN2O/c1-3-19(4-2)14-8-5-12(6-9-14)18-13-7-10-16(20)15(17)11-13/h5-11H,3-4H2,1-2H3/b18-13-
InChIKeyPCLFCXOHECCHFL-AQTBWJFISA-N
XLogP3.87
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.87
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-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one (CID 23365957) is 2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one is CCN(CC)c1ccc(/N=C2/C=CC(=O)C(Cl)=C2)cc1.
What is the InChIKey of 2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is PCLFCXOHECCHFL-AQTBWJFISA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-3-19(4-2)14-8-5-12(6-9-14)18-13-7-10-16(20)15(17)11-13/h5-11H,3-4H2,1-2H3/b18-13-.
What are the key properties of 2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one?
2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 288.78 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(diethylamino)phenyl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 23365957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).