3-(4-carbamimidoylphenyl)prop-2-enoic acid

C10H10N2O2 — CID 54071755

IUPAC3-(4-carbamimidoylphenyl)prop-2-enoic acid
SMILES[H]/N=C(\N)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C10H10N2O2/c11-10(12)8-4-1-7(2-5-8)3-6-9(13)14/h1-6H,(H3,11,12)(H,13,14)
InChIKeyMGYCUTFGJRZNNV-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.07
Rot. Bonds3

About 3-(4-carbamimidoylphenyl)prop-2-enoic acid

3-(4-carbamimidoylphenyl)prop-2-enoic acid (PubChem CID 54071755) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-(4-carbamimidoylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-carbamimidoylphenyl)prop-2-enoic acid
PubChem CID54071755
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name3-(4-carbamimidoylphenyl)prop-2-enoic acid
SMILES[H]/N=C(\N)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C10H10N2O2/c11-10(12)8-4-1-7(2-5-8)3-6-9(13)14/h1-6H,(H3,11,12)(H,13,14)
InChIKeyMGYCUTFGJRZNNV-UHFFFAOYSA-N
XLogP1.07
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[5-(4-carbamimidoylphenyl)-1,1-dioxo-1,2,5-thiadiazol-2-yl]phenyl]prop-2-enoic acid
CID 67711530
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
CID 152782055
(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-(4-aminosulfanylphenyl)prop-2-enoic acid
CID 154269247
4-(3-chloroprop-1-enyl)benzenecarboximidamide
CID 169477282
(E)-3-[4-(2-phenylprop-2-enimidoyl)phenyl]prop-2-enoic acid
CID 143173285
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
(E)-3-[4-[[4-(N'-diazenylcarbamimidoyl)benzoyl]amino]phenyl]prop-2-enoic acid
CID 173497578
4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
CID 6433163
4-[(Z)-2-(4-carbamimidoylphenyl)ethenyl]-3-hydroxybenzenecarboximidamide
CID 135923501

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamimidoylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-carbamimidoylphenyl)prop-2-enoic acid (CID 54071755) is 3-(4-carbamimidoylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-carbamimidoylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-carbamimidoylphenyl)prop-2-enoic acid is [H]/N=C(\N)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-(4-carbamimidoylphenyl)prop-2-enoic acid?
The InChIKey is MGYCUTFGJRZNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c11-10(12)8-4-1-7(2-5-8)3-6-9(13)14/h1-6H,(H3,11,12)(H,13,14).
What are the key properties of 3-(4-carbamimidoylphenyl)prop-2-enoic acid?
3-(4-carbamimidoylphenyl)prop-2-enoic acid has a molecular weight of 190.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamimidoylphenyl)prop-2-enoic acid is sourced from PubChem (CID 54071755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).