(E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid

C11H13N3O2 — CID 5358906

IUPAC(E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid
SMILESCN(C)/N=N/c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H13N3O2/c1-14(2)13-12-10-6-3-9(4-7-10)5-8-11(15)16/h3-8H,1-2H3,(H,15,16)/b8-5+,13-12+
InChIKeyUUAVEVPECFBWHW-WPLHEFJGSA-N
MW219.24 g/mol
LogP2.34
Rot. Bonds4

About (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid

(E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid (PubChem CID 5358906) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid
PubChem CID5358906
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid
SMILESCN(C)/N=N/c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H13N3O2/c1-14(2)13-12-10-6-3-9(4-7-10)5-8-11(15)16/h3-8H,1-2H3,(H,15,16)/b8-5+,13-12+
InChIKeyUUAVEVPECFBWHW-WPLHEFJGSA-N
XLogP2.34
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid (CID 5358906) is (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid is CN(C)/N=N/c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid?
The InChIKey is UUAVEVPECFBWHW-WPLHEFJGSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-14(2)13-12-10-6-3-9(4-7-10)5-8-11(15)16/h3-8H,1-2H3,(H,15,16)/b8-5+,13-12+.
What are the key properties of (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylaminodiazenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 5358906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).