(Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid

C11H11N3O3 — CID 174672426

IUPAC(Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid
SMILESCOc1cccc(C/C=C(\N=[N+]=[N-])C(=O)O)c1
InChIInChI=1S/C11H11N3O3/c1-17-9-4-2-3-8(7-9)5-6-10(11(15)16)13-14-12/h2-4,6-7H,5H2,1H3,(H,15,16)/b10-6-
InChIKeyKEICSPUCPISJRU-POHAHGRESA-N
MW233.23 g/mol
LogP2.52
Rot. Bonds5

About (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid

(Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid (PubChem CID 174672426) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid
PubChem CID174672426
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name(Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid
SMILESCOc1cccc(C/C=C(\N=[N+]=[N-])C(=O)O)c1
InChIInChI=1S/C11H11N3O3/c1-17-9-4-2-3-8(7-9)5-6-10(11(15)16)13-14-12/h2-4,6-7H,5H2,1H3,(H,15,16)/b10-6-
InChIKeyKEICSPUCPISJRU-POHAHGRESA-N
XLogP2.52
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5-(3-methoxyphenyl)-3-methylpent-3-enal
CID 10584336
2-fluoro-4-(3-methoxyphenyl)but-2-en-1-amine;hydrochloride
CID 66983257
(Z)-2-fluoro-4-(3-methoxyphenyl)but-2-en-1-amine;hydrochloride
CID 66983256
4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid
CID 77075874
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
2-(3-methoxyphenyl)ethanimine
CID 23345218
(3-methoxyphenyl)(113C)methanol
CID 11593446
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859

Frequently Asked Questions

What is the IUPAC name of (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid?
The IUPAC name of (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid (CID 174672426) is (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid?
The canonical SMILES for (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid is COc1cccc(C/C=C(\N=[N+]=[N-])C(=O)O)c1.
What is the InChIKey of (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid?
The InChIKey is KEICSPUCPISJRU-POHAHGRESA-N. The full InChI is InChI=1S/C11H11N3O3/c1-17-9-4-2-3-8(7-9)5-6-10(11(15)16)13-14-12/h2-4,6-7H,5H2,1H3,(H,15,16)/b10-6-.
What are the key properties of (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid?
(Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid has a molecular weight of 233.23 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-azido-4-(3-methoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 174672426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).