2-azido-5-(4-bromophenyl)pent-2-enoic acid

C11H10BrN3O2 — CID 175309784

IUPAC2-azido-5-(4-bromophenyl)pent-2-enoic acid
SMILES[N-]=[N+]=NC(=CCCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H10BrN3O2/c12-9-6-4-8(5-7-9)2-1-3-10(11(16)17)14-15-13/h3-7H,1-2H2,(H,16,17)
InChIKeyFBXMFTYNBIGXSH-UHFFFAOYSA-N
MW296.12 g/mol
LogP3.66
Rot. Bonds5

About 2-azido-5-(4-bromophenyl)pent-2-enoic acid

2-azido-5-(4-bromophenyl)pent-2-enoic acid (PubChem CID 175309784) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-azido-5-(4-bromophenyl)pent-2-enoic acid.

Molecular Properties

Compound Name2-azido-5-(4-bromophenyl)pent-2-enoic acid
PubChem CID175309784
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name2-azido-5-(4-bromophenyl)pent-2-enoic acid
SMILES[N-]=[N+]=NC(=CCCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H10BrN3O2/c12-9-6-4-8(5-7-9)2-1-3-10(11(16)17)14-15-13/h3-7H,1-2H2,(H,16,17)
InChIKeyFBXMFTYNBIGXSH-UHFFFAOYSA-N
XLogP3.66
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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1-(4-azidobutyl)-4-bromobenzene
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4-(4-bromophenyl)-2-fluorobutanoic acid
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(Z)-2-azido-1-(4-bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
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3-(4-bromophenyl)-2-oxopropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-azido-5-(4-bromophenyl)pent-2-enoic acid?
The IUPAC name of 2-azido-5-(4-bromophenyl)pent-2-enoic acid (CID 175309784) is 2-azido-5-(4-bromophenyl)pent-2-enoic acid.
What is the SMILES notation for 2-azido-5-(4-bromophenyl)pent-2-enoic acid?
The canonical SMILES for 2-azido-5-(4-bromophenyl)pent-2-enoic acid is [N-]=[N+]=NC(=CCCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-azido-5-(4-bromophenyl)pent-2-enoic acid?
The InChIKey is FBXMFTYNBIGXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c12-9-6-4-8(5-7-9)2-1-3-10(11(16)17)14-15-13/h3-7H,1-2H2,(H,16,17).
What are the key properties of 2-azido-5-(4-bromophenyl)pent-2-enoic acid?
2-azido-5-(4-bromophenyl)pent-2-enoic acid has a molecular weight of 296.12 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-(4-bromophenyl)pent-2-enoic acid is sourced from PubChem (CID 175309784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).