(E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid

C9H5BrClN3O2 — CID 135358484

IUPAC(E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid
SMILES[N-]=[N+]=N/C(=C/c1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C9H5BrClN3O2/c10-7-4-6(11)2-1-5(7)3-8(9(15)16)13-14-12/h1-4H,(H,15,16)/b8-3+
InChIKeyDNEOQDQEXQMSBK-FPYGCLRLSA-N
MW302.52 g/mol
LogP3.84
Rot. Bonds3

About (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid

(E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid (PubChem CID 135358484) has the molecular formula C9H5BrClN3O2 and a molecular weight of 302.52 g/mol. Its IUPAC name is (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid
PubChem CID135358484
Molecular FormulaC9H5BrClN3O2
Molecular Weight302.52 g/mol
Exact Mass300.93
IUPAC Name(E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid
SMILES[N-]=[N+]=N/C(=C/c1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C9H5BrClN3O2/c10-7-4-6(11)2-1-5(7)3-8(9(15)16)13-14-12/h1-4H,(H,15,16)/b8-3+
InChIKeyDNEOQDQEXQMSBK-FPYGCLRLSA-N
XLogP3.84
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 53.84
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

(E)-4-(2-bromo-4-chlorophenyl)-2-oxobut-3-enoic acid
CID 103200213
2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 142691561
2-azido-3-(5-chlorothiophen-3-yl)prop-2-enoic acid
CID 139995164
(Z)-2-azido-3-(2-chloro-3-methoxyphenyl)prop-2-enoic acid
CID 175458041
(Z)-2-azido-3-[3-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 155342670
(Z)-2-azido-1-(4-bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 102102284
methyl 2-azido-3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 162386444
[(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium
CID 130408752
methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate
CID 135358693
methyl (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
(R)-N-[(2-bromo-4-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide;sulfane
CID 160531768
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
CID 170485519

Frequently Asked Questions

What is the IUPAC name of (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid (CID 135358484) is (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid is [N-]=[N+]=N/C(=C/c1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid?
The InChIKey is DNEOQDQEXQMSBK-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H5BrClN3O2/c10-7-4-6(11)2-1-5(7)3-8(9(15)16)13-14-12/h1-4H,(H,15,16)/b8-3+.
What are the key properties of (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid?
(E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid has a molecular weight of 302.52 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-azido-3-(2-bromo-4-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 135358484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).