3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid

C18H23N3O2 — CID 8011552

IUPAC3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1cc(/C=N\Nc2cccc(C(=O)O)c2)c(C)n1CC(C)C
InChIInChI=1S/C18H23N3O2/c1-12(2)11-21-13(3)8-16(14(21)4)10-19-20-17-7-5-6-15(9-17)18(22)23/h5-10,12,20H,11H2,1-4H3,(H,22,23)/b19-10-
InChIKeyRVPZECIUZTYAAH-GRSHGNNSSA-N
MW313.40 g/mol
LogP3.91
Rot. Bonds6

About 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid

3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 8011552) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid
PubChem CID8011552
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1cc(/C=N\Nc2cccc(C(=O)O)c2)c(C)n1CC(C)C
InChIInChI=1S/C18H23N3O2/c1-12(2)11-21-13(3)8-16(14(21)4)10-19-20-17-7-5-6-15(9-17)18(22)23/h5-10,12,20H,11H2,1-4H3,(H,22,23)/b19-10-
InChIKeyRVPZECIUZTYAAH-GRSHGNNSSA-N
XLogP3.91
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.91
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

3-[2-[(2-methylphenyl)methylidene]hydrazinyl]benzoic acid
CID 78596974
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42995076
3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 136807782
3,5,6-trichloro-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]pyridin-2-amine
CID 3317374
3-[(2E)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110505192
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908735
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 46804372
3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596939
3-[(2E)-2-[(2-sulfophenyl)methylidene]hydrazinyl]benzoic acid
CID 88896863
3-[(2E)-2-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 16555818
3-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841501
3-[(2E)-2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]benzoic acid
CID 59339716

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid (CID 8011552) is 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid is Cc1cc(/C=N\Nc2cccc(C(=O)O)c2)c(C)n1CC(C)C.
What is the InChIKey of 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is RVPZECIUZTYAAH-GRSHGNNSSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12(2)11-21-13(3)8-16(14(21)4)10-19-20-17-7-5-6-15(9-17)18(22)23/h5-10,12,20H,11H2,1-4H3,(H,22,23)/b19-10-.
What are the key properties of 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid?
3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 8011552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).