4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid

C15H14N4O2 — CID 9013325

IUPAC4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1c(/C=N\Nc2ccc(C(=O)O)cc2)cc(C#N)n1C
InChIInChI=1S/C15H14N4O2/c1-10-12(7-14(8-16)19(10)2)9-17-18-13-5-3-11(4-6-13)15(20)21/h3-7,9,18H,1-2H3,(H,20,21)/b17-9-
InChIKeyPYOMHWWLLUKNTO-MFOYZWKCSA-N
MW282.30 g/mol
LogP2.35
Rot. Bonds4

About 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid

4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 9013325) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID9013325
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1c(/C=N\Nc2ccc(C(=O)O)cc2)cc(C#N)n1C
InChIInChI=1S/C15H14N4O2/c1-10-12(7-14(8-16)19(10)2)9-17-18-13-5-3-11(4-6-13)15(20)21/h3-7,9,18H,1-2H3,(H,20,21)/b17-9-
InChIKeyPYOMHWWLLUKNTO-MFOYZWKCSA-N
XLogP2.35
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-nitrobenzamide
CID 9015012
N-[(E)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 6905938
1,5-dimethyl-4-[(Z)-[(Z)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]pyrrole-2-carbonitrile
CID 9074428
1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea
CID 9072034
4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 6028893
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3681408
N-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 9239996
4-[(E)-[(4-carboxyphenyl)hydrazinylidene]methyl]-2,6-dimethylphenolate
CID 135692398
4-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 136867347
4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 5202199
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789144
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid (CID 9013325) is 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid is Cc1c(/C=N\Nc2ccc(C(=O)O)cc2)cc(C#N)n1C.
What is the InChIKey of 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is PYOMHWWLLUKNTO-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10-12(7-14(8-16)19(10)2)9-17-18-13-5-3-11(4-6-13)15(20)21/h3-7,9,18H,1-2H3,(H,20,21)/b17-9-.
What are the key properties of 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid?
4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 9013325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).