acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate

C26H24ClCoN3O7 — CID 139241466

IUPACacetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate
SMILESCC(=O)O.CC(=O)O.O.O=C(c1ccccc1)c1cc(Cl)ccc1/N=C/c1nc2ccccc2[nH]c1=O.[Co]
InChIInChI=1S/C22H14ClN3O2.2C2H4O2.Co.H2O/c23-15-10-11-17(16(12-15)21(27)14-6-2-1-3-7-14)24-13-20-22(28)26-19-9-5-4-8-18(19)25-20;2*1-2(3)4;;/h1-13H,(H,26,28);2*1H3,(H,3,4);;1H2/b24-13+;;;;
InChIKeyKUWVKFQOGVVGDZ-ZUXHXWOFSA-N
MW584.88 g/mol
LogP3.91
Rot. Bonds4

About acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate

acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate (PubChem CID 139241466) has the molecular formula C26H24ClCoN3O7 and a molecular weight of 584.88 g/mol. Its IUPAC name is acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate.

Molecular Properties

Compound Nameacetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate
PubChem CID139241466
Molecular FormulaC26H24ClCoN3O7
Molecular Weight584.88 g/mol
Exact Mass584.06
IUPAC Nameacetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate
SMILESCC(=O)O.CC(=O)O.O.O=C(c1ccccc1)c1cc(Cl)ccc1/N=C/c1nc2ccccc2[nH]c1=O.[Co]
InChIInChI=1S/C22H14ClN3O2.2C2H4O2.Co.H2O/c23-15-10-11-17(16(12-15)21(27)14-6-2-1-3-7-14)24-13-20-22(28)26-19-9-5-4-8-18(19)25-20;2*1-2(3)4;;/h1-13H,(H,26,28);2*1H3,(H,3,4);;1H2/b24-13+;;;;
InChIKeyKUWVKFQOGVVGDZ-ZUXHXWOFSA-N
XLogP3.91
TPSA181.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.88
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-hydroxyiminomethyl]-1H-quinoxalin-2-one
CID 137037919
2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135957505
[5-chloro-2-[(3-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 23766024
[5-chloro-2-[(4-chlorophenyl)diazenyl]phenyl]-phenylmethanone
CID 102337066
(Z)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoic acid
CID 2554781
[4-(1H-benzimidazol-2-yl)phenyl]-(2,5-dichlorophenyl)methanone
CID 59165209
[5-bromo-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 3883823
3-[(phenylhydrazinylidene)methyl]-1H-quinoxalin-2-one
CID 137201303
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
CID 5200219
methyl N-(2-benzoyl-4-chlorophenyl)benzenecarboximidate
CID 139227476
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
CID 135562918
7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one
CID 135493823

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate?
The IUPAC name of acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate (CID 139241466) is acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate.
What is the SMILES notation for acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate?
The canonical SMILES for acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate is CC(=O)O.CC(=O)O.O.O=C(c1ccccc1)c1cc(Cl)ccc1/N=C/c1nc2ccccc2[nH]c1=O.[Co].
What is the InChIKey of acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate?
The InChIKey is KUWVKFQOGVVGDZ-ZUXHXWOFSA-N. The full InChI is InChI=1S/C22H14ClN3O2.2C2H4O2.Co.H2O/c23-15-10-11-17(16(12-15)21(27)14-6-2-1-3-7-14)24-13-20-22(28)26-19-9-5-4-8-18(19)25-20;2*1-2(3)4;;/h1-13H,(H,26,28);2*1H3,(H,3,4);;1H2/b24-13+;;;;.
What are the key properties of acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate?
acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate has a molecular weight of 584.88 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[(2-benzoyl-4-chlorophenyl)iminomethyl]-1H-quinoxalin-2-one;cobalt;hydrate is sourced from PubChem (CID 139241466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).