2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione

C16H17ClN2O3 — CID 6928252

IUPAC2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione
SMILESO=C1/C(=N/CCN2CCOCC2)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C16H17ClN2O3/c17-13-14(18-5-6-19-7-9-22-10-8-19)16(21)12-4-2-1-3-11(12)15(13)20/h1-4,13H,5-10H2/b18-14+
InChIKeyODBYAVPCQKJIAQ-NBVRZTHBSA-N
MW320.78 g/mol
LogP1.45
Rot. Bonds3

About 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione

2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione (PubChem CID 6928252) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione
PubChem CID6928252
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione
SMILESO=C1/C(=N/CCN2CCOCC2)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C16H17ClN2O3/c17-13-14(18-5-6-19-7-9-22-10-8-19)16(21)12-4-2-1-3-11(12)15(13)20/h1-4,13H,5-10H2/b18-14+
InChIKeyODBYAVPCQKJIAQ-NBVRZTHBSA-N
XLogP1.45
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
2-hydroxy-1-(2-morpholin-4-ylethylimino)benzo[g]isoquinoline-5,10-dione;dihydrochloride
CID 67916555
(4Z)-6-methyl-1-methylidene-3-(2-morpholin-4-ylethylimino)-6,7-dihydro-2,7-benzodiazecin-8-one
CID 143450757
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
N-(3-amino-1,4-dioxo-2,3-dihydronaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)nitrous amide
CID 143627645
1-(2-morpholin-4-ylethylamino)anthracene-9,10-dione
CID 3959118
[2-(morpholin-4-ylmethyl)-3,4-dioxonaphthalen-1-yl]-phenylazanium
CID 102059681
2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 54688737
3-methyl-4-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-anthracene-2,9,10-trione
CID 11530739
2-N-(2,6-dimethylphenyl)-1-N-(2-morpholin-4-ylethyl)acenaphthylene-1,2-diimine
CID 58722068
4-[3-(benzenesulfonyl)propyl]morpholine;hydrochloride
CID 3029441
1-(2-chloroethyl)-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 18630863

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione (CID 6928252) is 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione is O=C1/C(=N/CCN2CCOCC2)C(Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione?
The InChIKey is ODBYAVPCQKJIAQ-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c17-13-14(18-5-6-19-7-9-22-10-8-19)16(21)12-4-2-1-3-11(12)15(13)20/h1-4,13H,5-10H2/b18-14+.
What are the key properties of 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione?
2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione has a molecular weight of 320.78 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-morpholin-4-ylethylimino)naphthalene-1,4-dione is sourced from PubChem (CID 6928252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).