4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

C12H9Cl2N3O2 — CID 135894650

IUPAC4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H9Cl2N3O2/c13-8-5-9(16-11(8)14)12(19)17-15-6-7-3-1-2-4-10(7)18/h1-6,16,18H,(H,17,19)/b15-6+
InChIKeyPUTZEXFXMIFNNB-GIDUJCDVSA-N
MW298.13 g/mol
LogP2.79
Rot. Bonds3

About 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 135894650) has the molecular formula C12H9Cl2N3O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID135894650
Molecular FormulaC12H9Cl2N3O2
Molecular Weight298.13 g/mol
Exact Mass297.01
IUPAC Name4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H9Cl2N3O2/c13-8-5-9(16-11(8)14)12(19)17-15-6-7-3-1-2-4-10(7)18/h1-6,16,18H,(H,17,19)/b15-6+
InChIKeyPUTZEXFXMIFNNB-GIDUJCDVSA-N
XLogP2.79
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 135894650) is 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is O=C(N/N=C/c1ccccc1O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is PUTZEXFXMIFNNB-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c13-8-5-9(16-11(8)14)12(19)17-15-6-7-3-1-2-4-10(7)18/h1-6,16,18H,(H,17,19)/b15-6+.
What are the key properties of 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 298.13 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135894650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).