2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione

C18H13Cl2NO2 — CID 7009477

IUPAC2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione
SMILESO=C1/C(=N/CCc2ccc(Cl)cc2)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C18H13Cl2NO2/c19-12-7-5-11(6-8-12)9-10-21-16-15(20)17(22)13-3-1-2-4-14(13)18(16)23/h1-8,15H,9-10H2/b21-16+
InChIKeyRKILCAYOYDJEJD-LTGZKZEYSA-N
MW346.21 g/mol
LogP4.01
Rot. Bonds3

About 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione

2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione (PubChem CID 7009477) has the molecular formula C18H13Cl2NO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione
PubChem CID7009477
Molecular FormulaC18H13Cl2NO2
Molecular Weight346.21 g/mol
Exact Mass345.03
IUPAC Name2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione
SMILESO=C1/C(=N/CCc2ccc(Cl)cc2)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C18H13Cl2NO2/c19-12-7-5-11(6-8-12)9-10-21-16-15(20)17(22)13-3-1-2-4-14(13)18(16)23/h1-8,15H,9-10H2/b21-16+
InChIKeyRKILCAYOYDJEJD-LTGZKZEYSA-N
XLogP4.01
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1-adamantyl)ethylimino]-3-chloronaphthalene-1,4-dione
CID 7168437
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]-3-phenylpropanoic acid
CID 7421546
(2R)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
CID 7068180
(2S)-2-[(3-chloro-1,4-dioxonaphthalen-2-ylidene)amino]butanedioic acid
CID 7068178
7-chloro-6-(2-fluoroethylimino)quinoline-5,8-dione
CID 123611354
5-benzylimino-2,3,6-trichlorocyclohex-2-ene-1,4-dione
CID 163149139
2-[2-(4-chlorophenyl)acetyl]indene-1,3-dione
CID 154701810
4-chloro-N-(2,3-dichloro-4-oxo-2,3-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 134612923
1-(4-bromophenyl)-3-chloro-4-(2-phenylethylimino)pyrrolidine-2,5-dione
CID 6973041
2-[(4-chlorophenyl)methoxy]naphthalene-1,4-dione
CID 139943473
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
2-chloro-3-[(4-chlorophenyl)methylsulfanyl]naphthalene-1,4-dione
CID 56649501

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione (CID 7009477) is 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione is O=C1/C(=N/CCc2ccc(Cl)cc2)C(Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione?
The InChIKey is RKILCAYOYDJEJD-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H13Cl2NO2/c19-12-7-5-11(6-8-12)9-10-21-16-15(20)17(22)13-3-1-2-4-14(13)18(16)23/h1-8,15H,9-10H2/b21-16+.
What are the key properties of 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione?
2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione has a molecular weight of 346.21 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(4-chlorophenyl)ethylimino]naphthalene-1,4-dione is sourced from PubChem (CID 7009477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).