4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

C21H17BrN4O6 — CID 5143494

IUPAC4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C=NNc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17BrN4O6/c1-31-18-9-14(10-24-25-19-7-6-16(11-23-19)26(29)30)8-17(22)20(18)32-12-13-2-4-15(5-3-13)21(27)28/h2-11H,12H2,1H3,(H,23,25)(H,27,28)
InChIKeyZQTWXXRZSHKMFS-UHFFFAOYSA-N
MW501.29 g/mol
LogP4.48
Rot. Bonds9

About 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 5143494) has the molecular formula C21H17BrN4O6 and a molecular weight of 501.29 g/mol. Its IUPAC name is 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID5143494
Molecular FormulaC21H17BrN4O6
Molecular Weight501.29 g/mol
Exact Mass500.03
IUPAC Name4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(C=NNc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17BrN4O6/c1-31-18-9-14(10-24-25-19-7-6-16(11-23-19)26(29)30)8-17(22)20(18)32-12-13-2-4-15(5-3-13)21(27)28/h2-11H,12H2,1H3,(H,23,25)(H,27,28)
InChIKeyZQTWXXRZSHKMFS-UHFFFAOYSA-N
XLogP4.48
TPSA136.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.29
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 124556865
6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505773
N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 21209414
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
N-[(E)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309627
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 46738478
4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
CID 5065997
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103627
N-[(Z)-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 99945403
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109899
6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505736

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 5143494) is 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is COc1cc(C=NNc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is ZQTWXXRZSHKMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O6/c1-31-18-9-14(10-24-25-19-7-6-16(11-23-19)26(29)30)8-17(22)20(18)32-12-13-2-4-15(5-3-13)21(27)28/h2-11H,12H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 501.29 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 5143494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).