2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

C14H12BrN3O4 — CID 8982713

IUPAC2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N\NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H12BrN3O4/c15-10-5-11(16-7-10)14(21)18-17-6-9-3-1-2-4-12(9)22-8-13(19)20/h1-7,16H,8H2,(H,18,21)(H,19,20)/b17-6-
InChIKeyJHLYEXNJESNZCW-FMQZQXMHSA-N
MW366.17 g/mol
LogP2.00
Rot. Bonds6

About 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 8982713) has the molecular formula C14H12BrN3O4 and a molecular weight of 366.17 g/mol. Its IUPAC name is 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID8982713
Molecular FormulaC14H12BrN3O4
Molecular Weight366.17 g/mol
Exact Mass365.00
IUPAC Name2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N\NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H12BrN3O4/c15-10-5-11(16-7-10)14(21)18-17-6-9-3-1-2-4-12(9)22-8-13(19)20/h1-7,16H,8H2,(H,18,21)(H,19,20)/b17-6-
InChIKeyJHLYEXNJESNZCW-FMQZQXMHSA-N
XLogP2.00
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 52.00
H-Bond Donors ≤ 53
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

2-[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 41168478
4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982588
2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5450271
2-[2-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 5403957
2-[2-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 684020
2-[2-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5426350
2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 958206
2-[2-[[(4-amino-3,5,6-trichloropyridine-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 2693544
4-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983110
2-[2-[(Z)-[(4-propan-2-yloxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 9215631
2-[2-[(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 2039528
2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5344196

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 8982713) is 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N\NC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is JHLYEXNJESNZCW-FMQZQXMHSA-N. The full InChI is InChI=1S/C14H12BrN3O4/c15-10-5-11(16-7-10)14(21)18-17-6-9-3-1-2-4-12(9)22-8-13(19)20/h1-7,16H,8H2,(H,18,21)(H,19,20)/b17-6-.
What are the key properties of 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 366.17 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 8982713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).