[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate

C19H20BrNO3 — CID 5244981

IUPAC[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate
SMILESCC(C)C1=CC(=NOC(=O)c2ccc(Br)cc2)C=C(C(C)C)C1=O
InChIInChI=1S/C19H20BrNO3/c1-11(2)16-9-15(10-17(12(3)4)18(16)22)21-24-19(23)13-5-7-14(20)8-6-13/h5-12H,1-4H3
InChIKeyLNHXPXJRULVFEJ-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.71
Rot. Bonds4

About [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate

[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate (PubChem CID 5244981) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate.

Molecular Properties

Compound Name[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate
PubChem CID5244981
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate
SMILESCC(C)C1=CC(=NOC(=O)c2ccc(Br)cc2)C=C(C(C)C)C1=O
InChIInChI=1S/C19H20BrNO3/c1-11(2)16-9-15(10-17(12(3)4)18(16)22)21-24-19(23)13-5-7-14(20)8-6-13/h5-12H,1-4H3
InChIKeyLNHXPXJRULVFEJ-UHFFFAOYSA-N
XLogP4.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate with MolForge

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Related Compounds

(propan-2-ylideneamino) 4-bromobenzoate
CID 708182
[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
CID 5373137
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 2906045
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 5396574
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate
CID 6379866
acetyl 4-bromobenzoate
CID 12637961
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
nitroso 4-propan-2-ylbenzoate
CID 87187576
(3-cyano-3-methylbutan-2-yl) 4-bromobenzoate
CID 75388079
[(2S)-3-cyano-3-methylbutan-2-yl] 4-bromobenzoate
CID 97241155
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
[[7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
CID 4713969

Frequently Asked Questions

What is the IUPAC name of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate?
The IUPAC name of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate (CID 5244981) is [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate.
What is the SMILES notation for [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate?
The canonical SMILES for [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate is CC(C)C1=CC(=NOC(=O)c2ccc(Br)cc2)C=C(C(C)C)C1=O.
What is the InChIKey of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate?
The InChIKey is LNHXPXJRULVFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-11(2)16-9-15(10-17(12(3)4)18(16)22)21-24-19(23)13-5-7-14(20)8-6-13/h5-12H,1-4H3.
What are the key properties of [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate?
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate has a molecular weight of 390.28 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate is sourced from PubChem (CID 5244981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).