5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid

C16H13BrN2O4 — CID 1274624

IUPAC5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(C=NNC(=O)c2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C16H13BrN2O4/c1-23-14-7-6-10(8-12(14)16(21)22)9-18-19-15(20)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyFHUMCILULQNLJP-UHFFFAOYSA-N
MW377.19 g/mol
LogP2.92
Rot. Bonds5

About 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid

5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid (PubChem CID 1274624) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
PubChem CID1274624
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Name5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(C=NNC(=O)c2ccccc2Br)cc1C(=O)O
InChIInChI=1S/C16H13BrN2O4/c1-23-14-7-6-10(8-12(14)16(21)22)9-18-19-15(20)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyFHUMCILULQNLJP-UHFFFAOYSA-N
XLogP2.92
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.92
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

2-bromo-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4167953
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 39818748
methyl 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 17245435
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 3738570
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 5450738
2-amino-N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]benzamide
CID 5397551
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6085471
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6303373
2-bromo-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 136852060

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid (CID 1274624) is 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid is COc1ccc(C=NNC(=O)c2ccccc2Br)cc1C(=O)O.
What is the InChIKey of 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid?
The InChIKey is FHUMCILULQNLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c1-23-14-7-6-10(8-12(14)16(21)22)9-18-19-15(20)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid?
5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid has a molecular weight of 377.19 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 1274624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).