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

C10H10N2O2 — CID 119091443

IUPAC(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
SMILES[H]/N=C(\N)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C10H10N2O2/c11-10(12)8-3-1-2-7(6-8)4-5-9(13)14/h1-6H,(H3,11,12)(H,13,14)/b5-4+
InChIKeyUOESZTFVJYZDKJ-SNAWJCMRSA-N
MW190.20 g/mol
LogP1.07
Rot. Bonds3

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

(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid (PubChem CID 119091443) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is (E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
PubChem CID119091443
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
SMILES[H]/N=C(\N)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C10H10N2O2/c11-10(12)8-3-1-2-7(6-8)4-5-9(13)14/h1-6H,(H3,11,12)(H,13,14)/b5-4+
InChIKeyUOESZTFVJYZDKJ-SNAWJCMRSA-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

4-(3-carbamimidoylphenyl)but-3-enoic acid
CID 170483511
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
3-(4-oxobut-1-enyl)benzenecarboximidamide
CID 170481809
3-[2-(3-bromophenyl)ethenyl]benzenecarboximidamide
CID 141318088
3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide
CID 70416553
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
CID 173389351
3-(2-phenylethenylsulfonyl)benzenecarboximidamide
CID 57223238
(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
2-[2-[3-(3-carbamimidoylphenyl)prop-2-enylamino]phenyl]acetamide
CID 158148399
azanium 3-carbamimidoylbenzoate
CID 69273733

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid (CID 119091443) is (E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid is [H]/N=C(\N)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid?
The InChIKey is UOESZTFVJYZDKJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10N2O2/c11-10(12)8-3-1-2-7(6-8)4-5-9(13)14/h1-6H,(H3,11,12)(H,13,14)/b5-4+.
What are the key properties of (E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid?
(E)-3-(3-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 (E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid is sourced from PubChem (CID 119091443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).