(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid

C11H11N3O3 — CID 90405180

IUPAC(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/N=[N+]=[N-])C(=O)O)cc1C
InChIInChI=1S/C11H11N3O3/c1-7-5-8(3-4-10(7)17-2)6-9(11(15)16)13-14-12/h3-6H,1-2H3,(H,15,16)/b9-6+
InChIKeyNYMULCSREJLJAC-RMKNXTFCSA-N
MW233.23 g/mol
LogP2.74
Rot. Bonds4

About (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid

(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid (PubChem CID 90405180) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid
PubChem CID90405180
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/N=[N+]=[N-])C(=O)O)cc1C
InChIInChI=1S/C11H11N3O3/c1-7-5-8(3-4-10(7)17-2)6-9(11(15)16)13-14-12/h3-6H,1-2H3,(H,15,16)/b9-6+
InChIKeyNYMULCSREJLJAC-RMKNXTFCSA-N
XLogP2.74
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.74
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

(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
CID 10339857
ethyl (Z)-2-azido-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 130420505
3-(4-methoxy-3-methylphenyl)-2-methylprop-2-enal
CID 79331206
2-[(4-methoxy-3-methylphenyl)methylidene]butanal
CID 79334147
ethyl (Z)-2-azido-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 86601266
4-[(Z)-2-azidoprop-1-enyl]-2-chloro-1-methoxybenzene
CID 140937046
ethyl (Z)-2-azido-3-(4-methoxyphenyl)prop-2-enoate
CID 15445354
(Z)-3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83955379
(2Z)-2-[(4-methoxy-3-methylphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47046260
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
1-methoxy-2-methyl-4-(2-methylsulfanyl-2-methylsulfinylethenyl)benzene
CID 131860432
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952301

Frequently Asked Questions

What is the IUPAC name of (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid (CID 90405180) is (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid is COc1ccc(/C=C(/N=[N+]=[N-])C(=O)O)cc1C.
What is the InChIKey of (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid?
The InChIKey is NYMULCSREJLJAC-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7-5-8(3-4-10(7)17-2)6-9(11(15)16)13-14-12/h3-6H,1-2H3,(H,15,16)/b9-6+.
What are the key properties of (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid?
(E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid has a molecular weight of 233.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-azido-3-(4-methoxy-3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 90405180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).