4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C20H15BrN4O5 — CID 6160264

IUPAC4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C20H15BrN4O5/c21-16-10-14(11-23-24-19-17(25(28)29)2-1-9-22-19)5-8-18(16)30-12-13-3-6-15(7-4-13)20(26)27/h1-11H,12H2,(H,22,24)(H,26,27)/b23-11-
InChIKeyFOQGSKDHZKVDQQ-KSEXSDGBSA-N
MW471.27 g/mol
LogP4.48
Rot. Bonds8

About 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 6160264) has the molecular formula C20H15BrN4O5 and a molecular weight of 471.27 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID6160264
Molecular FormulaC20H15BrN4O5
Molecular Weight471.27 g/mol
Exact Mass470.02
IUPAC Name4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C20H15BrN4O5/c21-16-10-14(11-23-24-19-17(25(28)29)2-1-9-22-19)5-8-18(16)30-12-13-3-6-15(7-4-13)20(26)27/h1-11H,12H2,(H,22,24)(H,26,27)/b23-11-
InChIKeyFOQGSKDHZKVDQQ-KSEXSDGBSA-N
XLogP4.48
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126106396
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126100338
3-nitro-N-[(Z)-(3-nitro-4-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 126109598
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126114153
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126073616
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126095785
5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 4536283
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126075203
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126106267
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378663
2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135642188
3-nitro-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridin-2-amine
CID 126097786

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 6160264) is 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(/C=N\Nc3ncccc3[N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is FOQGSKDHZKVDQQ-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H15BrN4O5/c21-16-10-14(11-23-24-19-17(25(28)29)2-1-9-22-19)5-8-18(16)30-12-13-3-6-15(7-4-13)20(26)27/h1-11H,12H2,(H,22,24)(H,26,27)/b23-11-.
What are the key properties of 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 471.27 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6160264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).