6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid

C16H16BrN3O4 — CID 110505773

IUPAC6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cn2)cc1OC
InChIInChI=1S/C16H16BrN3O4/c1-3-24-15-12(17)6-10(7-13(15)23-2)8-19-20-14-5-4-11(9-18-14)16(21)22/h4-9H,3H2,1-2H3,(H,18,20)(H,21,22)/b19-8+
InChIKeyMJAPIHZQYBTTIL-UFWORHAWSA-N
MW394.23 g/mol
LogP3.40
Rot. Bonds7

About 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid

6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid (PubChem CID 110505773) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
PubChem CID110505773
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC Name6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cn2)cc1OC
InChIInChI=1S/C16H16BrN3O4/c1-3-24-15-12(17)6-10(7-13(15)23-2)8-19-20-14-5-4-11(9-18-14)16(21)22/h4-9H,3H2,1-2H3,(H,18,20)(H,21,22)/b19-8+
InChIKeyMJAPIHZQYBTTIL-UFWORHAWSA-N
XLogP3.40
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505749
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5143494
4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9013303
2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 4856004
6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505736
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107390
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 171987175
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6301205
3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7971833
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
CID 110506158

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid (CID 110505773) is 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid is CCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cn2)cc1OC.
What is the InChIKey of 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The InChIKey is MJAPIHZQYBTTIL-UFWORHAWSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-3-24-15-12(17)6-10(7-13(15)23-2)8-19-20-14-5-4-11(9-18-14)16(21)22/h4-9H,3H2,1-2H3,(H,18,20)(H,21,22)/b19-8+.
What are the key properties of 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid has a molecular weight of 394.23 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110505773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).