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

C16H11BrClNO3 — CID 3317097

IUPAC[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate
SMILESCC(=NOC(=O)c1ccccc1Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrClNO3/c1-10(15(20)11-6-8-12(17)9-7-11)19-22-16(21)13-4-2-3-5-14(13)18/h2-9H,1H3
InChIKeyWJGSAQXXAGNEIU-UHFFFAOYSA-N
MW380.63 g/mol
LogP4.52
Rot. Bonds4

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

[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate (PubChem CID 3317097) has the molecular formula C16H11BrClNO3 and a molecular weight of 380.63 g/mol. Its IUPAC name is [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate
PubChem CID3317097
Molecular FormulaC16H11BrClNO3
Molecular Weight380.63 g/mol
Exact Mass378.96
IUPAC Name[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate
SMILESCC(=NOC(=O)c1ccccc1Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrClNO3/c1-10(15(20)11-6-8-12(17)9-7-11)19-22-16(21)13-4-2-3-5-14(13)18/h2-9H,1H3
InChIKeyWJGSAQXXAGNEIU-UHFFFAOYSA-N
XLogP4.52
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.63
LogP ≤ 54.52
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] 2-chlorobenzoate?
The IUPAC name of [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate (CID 3317097) is [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate.
What is the SMILES notation for [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate?
The canonical SMILES for [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate is CC(=NOC(=O)c1ccccc1Cl)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate?
The InChIKey is WJGSAQXXAGNEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO3/c1-10(15(20)11-6-8-12(17)9-7-11)19-22-16(21)13-4-2-3-5-14(13)18/h2-9H,1H3.
What are the key properties of [[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate?
[[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 2-chlorobenzoate has a molecular weight of 380.63 g/mol, XLogP of 4.52, 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] 2-chlorobenzoate is sourced from PubChem (CID 3317097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).