(Z)-3-(4-bromophenyl)-3-chloroprop-2-enal

C9H6BrClO — CID 6433595

IUPAC(Z)-3-(4-bromophenyl)-3-chloroprop-2-enal
SMILESO=C/C=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H/b9-5-
InChIKeyBMEIVZSKOZFHRN-UITAMQMPSA-N
MW245.50 g/mol
LogP3.23
Rot. Bonds2

About (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal

(Z)-3-(4-bromophenyl)-3-chloroprop-2-enal (PubChem CID 6433595) has the molecular formula C9H6BrClO and a molecular weight of 245.50 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-3-chloroprop-2-enal
PubChem CID6433595
Molecular FormulaC9H6BrClO
Molecular Weight245.50 g/mol
Exact Mass243.93
IUPAC Name(Z)-3-(4-bromophenyl)-3-chloroprop-2-enal
SMILESO=C/C=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H/b9-5-
InChIKeyBMEIVZSKOZFHRN-UITAMQMPSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.50
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal?
The IUPAC name of (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal (CID 6433595) is (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal?
The canonical SMILES for (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal is O=C/C=C(\Cl)c1ccc(Br)cc1.
What is the InChIKey of (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal?
The InChIKey is BMEIVZSKOZFHRN-UITAMQMPSA-N. The full InChI is InChI=1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H/b9-5-.
What are the key properties of (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal?
(Z)-3-(4-bromophenyl)-3-chloroprop-2-enal has a molecular weight of 245.50 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-3-chloroprop-2-enal is sourced from PubChem (CID 6433595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).