[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate

C21H15BrN2O4 — CID 5120579

IUPAC[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate
SMILESCc1ccc(C(=O)ON=C2C=CC(=NOC(=O)c3ccccc3Br)C=C2)cc1
InChIInChI=1S/C21H15BrN2O4/c1-14-6-8-15(9-7-14)20(25)27-23-16-10-12-17(13-11-16)24-28-21(26)18-4-2-3-5-19(18)22/h2-13H,1H3/b23-16-,24-17+
InChIKeyHSHRHZCRGZYMAV-JVBWRSBESA-N
MW439.27 g/mol
LogP4.61
Rot. Bonds4

About [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate

[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate (PubChem CID 5120579) has the molecular formula C21H15BrN2O4 and a molecular weight of 439.27 g/mol. Its IUPAC name is [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate.

Molecular Properties

Compound Name[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate
PubChem CID5120579
Molecular FormulaC21H15BrN2O4
Molecular Weight439.27 g/mol
Exact Mass438.02
IUPAC Name[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate
SMILESCc1ccc(C(=O)ON=C2C=CC(=NOC(=O)c3ccccc3Br)C=C2)cc1
InChIInChI=1S/C21H15BrN2O4/c1-14-6-8-15(9-7-14)20(25)27-23-16-10-12-17(13-11-16)24-28-21(26)18-4-2-3-5-19(18)22/h2-13H,1H3/b23-16-,24-17+
InChIKeyHSHRHZCRGZYMAV-JVBWRSBESA-N
XLogP4.61
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
CID 5228996
[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
CID 5120586
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623941
[[amino-(3-methylphenyl)methylidene]amino] 2-bromobenzoate
CID 2890192
[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 885328
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 2906045
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] 4-methoxybenzoate
CID 5229486
[(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate
CID 6084821
[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate
CID 17365757
[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5120394
[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 885443

Frequently Asked Questions

What is the IUPAC name of [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate?
The IUPAC name of [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate (CID 5120579) is [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate.
What is the SMILES notation for [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate?
The canonical SMILES for [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate is Cc1ccc(C(=O)ON=C2C=CC(=NOC(=O)c3ccccc3Br)C=C2)cc1.
What is the InChIKey of [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate?
The InChIKey is HSHRHZCRGZYMAV-JVBWRSBESA-N. The full InChI is InChI=1S/C21H15BrN2O4/c1-14-6-8-15(9-7-14)20(25)27-23-16-10-12-17(13-11-16)24-28-21(26)18-4-2-3-5-19(18)22/h2-13H,1H3/b23-16-,24-17+.
What are the key properties of [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate?
[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate has a molecular weight of 439.27 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate is sourced from PubChem (CID 5120579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).