(E)-3-anilino-2-carbamimidoylprop-2-enoic acid

C10H11N3O2 — CID 136600263

IUPAC(E)-3-anilino-2-carbamimidoylprop-2-enoic acid
SMILES[H]/N=C(N)/C(=C\Nc1ccccc1)C(=O)O
InChIInChI=1S/C10H11N3O2/c11-9(12)8(10(14)15)6-13-7-4-2-1-3-5-7/h1-6,13H,(H3,11,12)(H,14,15)/b8-6+
InChIKeyONIOJHPBNPGLGW-SOFGYWHQSA-N
MW205.22 g/mol
LogP1.00
Rot. Bonds4

About (E)-3-anilino-2-carbamimidoylprop-2-enoic acid

(E)-3-anilino-2-carbamimidoylprop-2-enoic acid (PubChem CID 136600263) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is (E)-3-anilino-2-carbamimidoylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-anilino-2-carbamimidoylprop-2-enoic acid
PubChem CID136600263
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name(E)-3-anilino-2-carbamimidoylprop-2-enoic acid
SMILES[H]/N=C(N)/C(=C\Nc1ccccc1)C(=O)O
InChIInChI=1S/C10H11N3O2/c11-9(12)8(10(14)15)6-13-7-4-2-1-3-5-7/h1-6,13H,(H3,11,12)(H,14,15)/b8-6+
InChIKeyONIOJHPBNPGLGW-SOFGYWHQSA-N
XLogP1.00
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-anilino-2-methoxycarbonylprop-2-enoic acid
CID 23246551
(Z)-3-anilinoprop-2-enamide
CID 143937122
2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
CID 134603737
3-anilino-2-cyanoprop-2-enselenoamide
CID 137183945
2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105
S-carbamimidoyl N-phenylcarbamothioate
CID 87475883
(E)-3-anilino-1,2-diphenylprop-2-en-1-one
CID 6292138
2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid
CID 67849323
(2S)-2-anilino-3-oxopropanimidamide
CID 91475608
bis(ethanediimidamide);toluene
CID 70390031
N-[(E)-2-bromo-2-hydrazinylethenyl]aniline
CID 177153745
(Z)-3-anilino-2-methylprop-2-enal
CID 19787661

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-carbamimidoylprop-2-enoic acid?
The IUPAC name of (E)-3-anilino-2-carbamimidoylprop-2-enoic acid (CID 136600263) is (E)-3-anilino-2-carbamimidoylprop-2-enoic acid.
What is the SMILES notation for (E)-3-anilino-2-carbamimidoylprop-2-enoic acid?
The canonical SMILES for (E)-3-anilino-2-carbamimidoylprop-2-enoic acid is [H]/N=C(N)/C(=C\Nc1ccccc1)C(=O)O.
What is the InChIKey of (E)-3-anilino-2-carbamimidoylprop-2-enoic acid?
The InChIKey is ONIOJHPBNPGLGW-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H11N3O2/c11-9(12)8(10(14)15)6-13-7-4-2-1-3-5-7/h1-6,13H,(H3,11,12)(H,14,15)/b8-6+.
What are the key properties of (E)-3-anilino-2-carbamimidoylprop-2-enoic acid?
(E)-3-anilino-2-carbamimidoylprop-2-enoic acid has a molecular weight of 205.22 g/mol, XLogP of 1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-carbamimidoylprop-2-enoic acid is sourced from PubChem (CID 136600263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).