(propan-2-ylideneamino) 4-bromobenzoate

C10H10BrNO2 — CID 708182

IUPAC(propan-2-ylideneamino) 4-bromobenzoate
SMILESCC(C)=NOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2/c1-7(2)12-14-10(13)8-3-5-9(11)6-4-8/h3-6H,1-2H3
InChIKeyYLCLFDGVYUAQJW-UHFFFAOYSA-N
MW256.10 g/mol
LogP3.00
Rot. Bonds2

About (propan-2-ylideneamino) 4-bromobenzoate

(propan-2-ylideneamino) 4-bromobenzoate (PubChem CID 708182) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is (propan-2-ylideneamino) 4-bromobenzoate.

Molecular Properties

Compound Name(propan-2-ylideneamino) 4-bromobenzoate
PubChem CID708182
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name(propan-2-ylideneamino) 4-bromobenzoate
SMILESCC(C)=NOC(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2/c1-7(2)12-14-10(13)8-3-5-9(11)6-4-8/h3-6H,1-2H3
InChIKeyYLCLFDGVYUAQJW-UHFFFAOYSA-N
XLogP3.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
acetyl 4-bromobenzoate
CID 12637961
[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 4-bromobenzoate
CID 5244981
benzene;1-(4-bromophenyl)ethanone
CID 174710467
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
CID 5344873
[(E)-1-aminopropan-2-ylideneamino] 4-methylbenzoate
CID 58684261
1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
CID 157172690
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974

Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) 4-bromobenzoate?
The IUPAC name of (propan-2-ylideneamino) 4-bromobenzoate (CID 708182) is (propan-2-ylideneamino) 4-bromobenzoate.
What is the SMILES notation for (propan-2-ylideneamino) 4-bromobenzoate?
The canonical SMILES for (propan-2-ylideneamino) 4-bromobenzoate is CC(C)=NOC(=O)c1ccc(Br)cc1.
What is the InChIKey of (propan-2-ylideneamino) 4-bromobenzoate?
The InChIKey is YLCLFDGVYUAQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-7(2)12-14-10(13)8-3-5-9(11)6-4-8/h3-6H,1-2H3.
What are the key properties of (propan-2-ylideneamino) 4-bromobenzoate?
(propan-2-ylideneamino) 4-bromobenzoate has a molecular weight of 256.10 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) 4-bromobenzoate is sourced from PubChem (CID 708182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).