[(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium

C12H16ClN2O2+ — CID 143149422

IUPAC[(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium
SMILESC/C=C(\C=C(\Cl)[NH2+]O)C(O)c1ccc(N)cc1
InChIInChI=1S/C12H15ClN2O2/c1-2-8(7-11(13)15-17)12(16)9-3-5-10(14)6-4-9/h2-7,12,15-17H,14H2,1H3/p+1/b8-2+,11-7-
InChIKeyUVEMEOWWKJRHRV-UKARJAEVSA-O
MW255.73 g/mol
LogP1.28
Rot. Bonds4

About [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium

[(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium (PubChem CID 143149422) has the molecular formula C12H16ClN2O2+ and a molecular weight of 255.73 g/mol. Its IUPAC name is [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium.

Molecular Properties

Compound Name[(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium
PubChem CID143149422
Molecular FormulaC12H16ClN2O2+
Molecular Weight255.73 g/mol
Exact Mass255.09
IUPAC Name[(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium
SMILESC/C=C(\C=C(\Cl)[NH2+]O)C(O)c1ccc(N)cc1
InChIInChI=1S/C12H15ClN2O2/c1-2-8(7-11(13)15-17)12(16)9-3-5-10(14)6-4-9/h2-7,12,15-17H,14H2,1H3/p+1/b8-2+,11-7-
InChIKeyUVEMEOWWKJRHRV-UKARJAEVSA-O
XLogP1.28
TPSA83.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium?
The IUPAC name of [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium (CID 143149422) is [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium.
What is the SMILES notation for [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium?
The canonical SMILES for [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium is C/C=C(\C=C(\Cl)[NH2+]O)C(O)c1ccc(N)cc1.
What is the InChIKey of [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium?
The InChIKey is UVEMEOWWKJRHRV-UKARJAEVSA-O. The full InChI is InChI=1S/C12H15ClN2O2/c1-2-8(7-11(13)15-17)12(16)9-3-5-10(14)6-4-9/h2-7,12,15-17H,14H2,1H3/p+1/b8-2+,11-7-.
What are the key properties of [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium?
[(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium has a molecular weight of 255.73 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-3-[(4-aminophenyl)-hydroxymethyl]-1-chloropenta-1,3-dienyl]-hydroxyazanium is sourced from PubChem (CID 143149422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).