4-(3-carbamimidoylphenyl)but-3-enoic acid

C11H12N2O2 — CID 170483511

IUPAC4-(3-carbamimidoylphenyl)but-3-enoic acid
SMILES[H]/N=C(\N)c1cccc(C=CCC(=O)O)c1
InChIInChI=1S/C11H12N2O2/c12-11(13)9-5-1-3-8(7-9)4-2-6-10(14)15/h1-5,7H,6H2,(H3,12,13)(H,14,15)
InChIKeyWSUZANFUCNKBBW-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.46
Rot. Bonds4

About 4-(3-carbamimidoylphenyl)but-3-enoic acid

4-(3-carbamimidoylphenyl)but-3-enoic acid (PubChem CID 170483511) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-(3-carbamimidoylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-carbamimidoylphenyl)but-3-enoic acid
PubChem CID170483511
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name4-(3-carbamimidoylphenyl)but-3-enoic acid
SMILES[H]/N=C(\N)c1cccc(C=CCC(=O)O)c1
InChIInChI=1S/C11H12N2O2/c12-11(13)9-5-1-3-8(7-9)4-2-6-10(14)15/h1-5,7H,6H2,(H3,12,13)(H,14,15)
InChIKeyWSUZANFUCNKBBW-UHFFFAOYSA-N
XLogP1.46
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.46
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'}

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Related Compounds

3-(4-oxobut-1-enyl)benzenecarboximidamide
CID 170481809
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
3-[(Z)-3-(3-carbamimidoylphenyl)prop-2-enyl]benzenecarboximidamide
CID 70416553
2-[2-[3-(3-carbamimidoylphenyl)prop-2-enylamino]phenyl]acetamide
CID 158148399
3-[2-(3-bromophenyl)ethenyl]benzenecarboximidamide
CID 141318088
4-(3-acetylphenyl)but-3-enamide
CID 170797804
3-(3-aminoprop-1-enyl)benzamide
CID 169463660
4-(3-methylsulfanylphenyl)but-3-enoic acid
CID 170483116
3-(2-phenylethenylsulfonylmethyl)benzenecarboximidamide
CID 57002364
3-(2-phenylethenylsulfonyl)benzenecarboximidamide
CID 57223238
benzenecarboximidamide;propanoic acid
CID 159833627
azanium 3-carbamimidoylbenzoate
CID 69273733

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamimidoylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3-carbamimidoylphenyl)but-3-enoic acid (CID 170483511) is 4-(3-carbamimidoylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-carbamimidoylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-carbamimidoylphenyl)but-3-enoic acid is [H]/N=C(\N)c1cccc(C=CCC(=O)O)c1.
What is the InChIKey of 4-(3-carbamimidoylphenyl)but-3-enoic acid?
The InChIKey is WSUZANFUCNKBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-11(13)9-5-1-3-8(7-9)4-2-6-10(14)15/h1-5,7H,6H2,(H3,12,13)(H,14,15).
What are the key properties of 4-(3-carbamimidoylphenyl)but-3-enoic acid?
4-(3-carbamimidoylphenyl)but-3-enoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamimidoylphenyl)but-3-enoic acid is sourced from PubChem (CID 170483511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).