3-(2,3-diaminophenyl)prop-2-enoic acid

C9H10N2O2 — CID 169460294

IUPAC3-(2,3-diaminophenyl)prop-2-enoic acid
SMILESNc1cccc(C=CC(=O)O)c1N
InChIInChI=1S/C9H10N2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,10-11H2,(H,12,13)
InChIKeyUXSRMRJYBRVCEB-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.95
Rot. Bonds2

About 3-(2,3-diaminophenyl)prop-2-enoic acid

3-(2,3-diaminophenyl)prop-2-enoic acid (PubChem CID 169460294) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-(2,3-diaminophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3-diaminophenyl)prop-2-enoic acid
PubChem CID169460294
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name3-(2,3-diaminophenyl)prop-2-enoic acid
SMILESNc1cccc(C=CC(=O)O)c1N
InChIInChI=1S/C9H10N2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,10-11H2,(H,12,13)
InChIKeyUXSRMRJYBRVCEB-UHFFFAOYSA-N
XLogP0.95
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-(2,3-diaminophenyl)ethenyl]benzene-1,2-diamine
CID 70561484
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
2-amino-6-[(E)-2-(3-amino-2-carboxyphenyl)ethenyl]benzoic acid
CID 67351270
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
3-(2-bromo-3-formylphenyl)prop-2-enoic acid
CID 169461159

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-diaminophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,3-diaminophenyl)prop-2-enoic acid (CID 169460294) is 3-(2,3-diaminophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,3-diaminophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,3-diaminophenyl)prop-2-enoic acid is Nc1cccc(C=CC(=O)O)c1N.
What is the InChIKey of 3-(2,3-diaminophenyl)prop-2-enoic acid?
The InChIKey is UXSRMRJYBRVCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-5H,10-11H2,(H,12,13).
What are the key properties of 3-(2,3-diaminophenyl)prop-2-enoic acid?
3-(2,3-diaminophenyl)prop-2-enoic acid has a molecular weight of 178.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-diaminophenyl)prop-2-enoic acid is sourced from PubChem (CID 169460294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).