(E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal

C10H8BrClO — CID 20836205

IUPAC(E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal
SMILESC/C(C=O)=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrClO/c1-7(6-13)10(12)8-2-4-9(11)5-3-8/h2-6H,1H3/b10-7+
InChIKeyPQJAQDUUQAVIGD-JXMROGBWSA-N
MW259.53 g/mol
LogP3.62
Rot. Bonds2

About (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal

(E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal (PubChem CID 20836205) has the molecular formula C10H8BrClO and a molecular weight of 259.53 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal
PubChem CID20836205
Molecular FormulaC10H8BrClO
Molecular Weight259.53 g/mol
Exact Mass257.94
IUPAC Name(E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal
SMILESC/C(C=O)=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrClO/c1-7(6-13)10(12)8-2-4-9(11)5-3-8/h2-6H,1H3/b10-7+
InChIKeyPQJAQDUUQAVIGD-JXMROGBWSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-bromo-3-(4-bromophenyl)but-2-enal
CID 174942428
(Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal
CID 10869899
1-bromo-4-but-2-en-2-ylbenzene
CID 72775371
(Z)-2-(4-bromophenyl)-3-(dimethylamino)prop-2-enal
CID 13079816
benzene;1-(4-bromophenyl)ethanone
CID 174710467
2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde
CID 39233469
(Z)-4-(4-bromophenyl)pent-3-en-2-one
CID 23336317
3-(4-bromophenyl)-2-methylprop-2-enal
CID 71356769
(Z)-N-(4-bromophenyl)-N,2,3-trimethyl-4-oxobut-2-enamide
CID 153372261
4-bromobenzoic acid;copper
CID 67824318
(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
1-bromo-4-[(E)-3-(4-bromophenyl)but-2-en-2-yl]benzene;1-(4-bromophenyl)ethanone
CID 157172690

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal?
The IUPAC name of (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal (CID 20836205) is (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal?
The canonical SMILES for (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal is C/C(C=O)=C(\Cl)c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal?
The InChIKey is PQJAQDUUQAVIGD-JXMROGBWSA-N. The full InChI is InChI=1S/C10H8BrClO/c1-7(6-13)10(12)8-2-4-9(11)5-3-8/h2-6H,1H3/b10-7+.
What are the key properties of (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal?
(E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal has a molecular weight of 259.53 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-3-chloro-2-methylprop-2-enal is sourced from PubChem (CID 20836205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).