(E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one

C10H10BrNO2 — CID 1480364

IUPAC(E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one
SMILESCN(O)/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2/c1-12(14)7-6-10(13)8-2-4-9(11)5-3-8/h2-7,14H,1H3/b7-6+
InChIKeyOVMDPFVIIUBQPM-VOTSOKGWSA-N
MW256.10 g/mol
LogP2.47
Rot. Bonds3

About (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one (PubChem CID 1480364) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one
PubChem CID1480364
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name(E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one
SMILESCN(O)/C=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2/c1-12(14)7-6-10(13)8-2-4-9(11)5-3-8/h2-7,14H,1H3/b7-6+
InChIKeyOVMDPFVIIUBQPM-VOTSOKGWSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one (CID 1480364) is (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one is CN(O)/C=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one?
The InChIKey is OVMDPFVIIUBQPM-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-12(14)7-6-10(13)8-2-4-9(11)5-3-8/h2-7,14H,1H3/b7-6+.
What are the key properties of (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one has a molecular weight of 256.10 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-[hydroxy(methyl)amino]prop-2-en-1-one is sourced from PubChem (CID 1480364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).