[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate

C17H14BrNO3 — CID 3628520

IUPAC[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate
SMILESCC(=NOC(=O)c1ccc(C)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c1-11-3-5-14(6-4-11)17(21)22-19-12(2)16(20)13-7-9-15(18)10-8-13/h3-10H,1-2H3
InChIKeyJBDVIJOZWWODDT-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.17
Rot. Bonds4

About [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate

[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate (PubChem CID 3628520) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate
PubChem CID3628520
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Name[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate
SMILESCC(=NOC(=O)c1ccc(C)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c1-11-3-5-14(6-4-11)17(21)22-19-12(2)16(20)13-7-9-15(18)10-8-13/h3-10H,1-2H3
InChIKeyJBDVIJOZWWODDT-UHFFFAOYSA-N
XLogP4.17
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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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Frequently Asked Questions

What is the IUPAC name of [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate?
The IUPAC name of [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate (CID 3628520) is [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate?
The canonical SMILES for [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate is CC(=NOC(=O)c1ccc(C)cc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate?
The InChIKey is JBDVIJOZWWODDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-11-3-5-14(6-4-11)17(21)22-19-12(2)16(20)13-7-9-15(18)10-8-13/h3-10H,1-2H3.
What are the key properties of [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate?
[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate has a molecular weight of 360.21 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 3628520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).