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

C9H5BrClN3O — CID 10869899

IUPAC(Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal
SMILES[N-]=[N+]=N/C(C=O)=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C9H5BrClN3O/c10-7-3-1-6(2-4-7)9(11)8(5-15)13-14-12/h1-5H/b9-8-
InChIKeyFQNNLRYSYQAYKG-HJWRWDBZSA-N
MW286.52 g/mol
LogP3.87
Rot. Bonds3

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

(Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal (PubChem CID 10869899) has the molecular formula C9H5BrClN3O and a molecular weight of 286.52 g/mol. Its IUPAC name is (Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal.

Molecular Properties

Compound Name(Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal
PubChem CID10869899
Molecular FormulaC9H5BrClN3O
Molecular Weight286.52 g/mol
Exact Mass284.93
IUPAC Name(Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal
SMILES[N-]=[N+]=N/C(C=O)=C(\Cl)c1ccc(Br)cc1
InChIInChI=1S/C9H5BrClN3O/c10-7-3-1-6(2-4-7)9(11)8(5-15)13-14-12/h1-5H/b9-8-
InChIKeyFQNNLRYSYQAYKG-HJWRWDBZSA-N
XLogP3.87
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.52
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal?
The IUPAC name of (Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal (CID 10869899) is (Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal.
What is the SMILES notation for (Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal?
The canonical SMILES for (Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal is [N-]=[N+]=N/C(C=O)=C(\Cl)c1ccc(Br)cc1.
What is the InChIKey of (Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal?
The InChIKey is FQNNLRYSYQAYKG-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H5BrClN3O/c10-7-3-1-6(2-4-7)9(11)8(5-15)13-14-12/h1-5H/b9-8-.
What are the key properties of (Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal?
(Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal has a molecular weight of 286.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-azido-3-(4-bromophenyl)-3-chloroprop-2-enal is sourced from PubChem (CID 10869899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).