4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate

C15H16N3O2- — CID 135734520

IUPAC4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate
SMILESC/C(=N\Nc1ccc(C(=O)[O-])cc1)c1c(C)c[nH]c1C
InChIInChI=1S/C15H17N3O2/c1-9-8-16-10(2)14(9)11(3)17-18-13-6-4-12(5-7-13)15(19)20/h4-8,16,18H,1-3H3,(H,19,20)/p-1/b17-11+
InChIKeyXTWOKSBHTXDYPB-GZTJUZNOSA-M
MW270.31 g/mol
LogP1.83
Rot. Bonds4

About 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate

4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate (PubChem CID 135734520) has the molecular formula C15H16N3O2- and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate
PubChem CID135734520
Molecular FormulaC15H16N3O2-
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate
SMILESC/C(=N\Nc1ccc(C(=O)[O-])cc1)c1c(C)c[nH]c1C
InChIInChI=1S/C15H17N3O2/c1-9-8-16-10(2)14(9)11(3)17-18-13-6-4-12(5-7-13)15(19)20/h4-8,16,18H,1-3H3,(H,19,20)/p-1/b17-11+
InChIKeyXTWOKSBHTXDYPB-GZTJUZNOSA-M
XLogP1.83
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E)-2-(pyridin-4-ylmethylene)hydrazino]benzoic acid
CID 9569684
4-[(2E)-2-(1H-indol-3-ylmethylene)hydrazino]benzoic acid
CID 135603851
4-[(2E)-2-{[1-(propan-2-yl)-1H-indol-3-yl]methylidene}hydrazinyl]benzoic acid
CID 9657171
4-[(4-Pyridinylmethyl)amino]benzoic acid
CID 935163
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 4020445
[(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 135445569
N-(4-{[2-(1H-pyrrol-2-ylmethylene)hydrazino]carbonyl}phenyl)butanamide
CID 135401449
3-(1H-pyrrol-2-yl)benzoic acid
CID 83636552
(Z)-4-(4-((1H-Pyrrol-2-yl)methylene)-5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
CID 168475934
CID 169492942
CID 169492942
4-[(4Z)-3-benzyl-5-oxo-4-(1H-pyrrol-2-ylmethylidene)pyrazol-1-yl]benzoic acid
CID 172440196
4-[(4Z)-4-[(4-benzoyl-1H-pyrrol-2-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 172440208

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate?
The IUPAC name of 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate (CID 135734520) is 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate is C/C(=N\Nc1ccc(C(=O)[O-])cc1)c1c(C)c[nH]c1C.
What is the InChIKey of 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate?
The InChIKey is XTWOKSBHTXDYPB-GZTJUZNOSA-M. The full InChI is InChI=1S/C15H17N3O2/c1-9-8-16-10(2)14(9)11(3)17-18-13-6-4-12(5-7-13)15(19)20/h4-8,16,18H,1-3H3,(H,19,20)/p-1/b17-11+.
What are the key properties of 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate?
4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate has a molecular weight of 270.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylidene]hydrazinyl]benzoate is sourced from PubChem (CID 135734520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).