2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid

C16H14BrN3O5 — CID 10960524

IUPAC2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid
SMILESCOc1cc(/C(=N/N)c2ccc([N+](=O)[O-])cc2)c(CC(=O)O)cc1Br
InChIInChI=1S/C16H14BrN3O5/c1-25-14-8-12(10(6-13(14)17)7-15(21)22)16(19-18)9-2-4-11(5-3-9)20(23)24/h2-6,8H,7,18H2,1H3,(H,21,22)/b19-16+
InChIKeyIPCHSVHSIJMYIV-KNTRCKAVSA-N
MW408.21 g/mol
LogP2.70
Rot. Bonds6

About 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid

2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid (PubChem CID 10960524) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid
PubChem CID10960524
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Name2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid
SMILESCOc1cc(/C(=N/N)c2ccc([N+](=O)[O-])cc2)c(CC(=O)O)cc1Br
InChIInChI=1S/C16H14BrN3O5/c1-25-14-8-12(10(6-13(14)17)7-15(21)22)16(19-18)9-2-4-11(5-3-9)20(23)24/h2-6,8H,7,18H2,1H3,(H,21,22)/b19-16+
InChIKeyIPCHSVHSIJMYIV-KNTRCKAVSA-N
XLogP2.70
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline;oxalic acid
CID 17367872
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
2-(6-bromo-3-methoxy-2-nitrophenyl)acetic acid
CID 171007936
3-bromo-4-methoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9317011
(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
CID 31682750
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid?
The IUPAC name of 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid (CID 10960524) is 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid?
The canonical SMILES for 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid is COc1cc(/C(=N/N)c2ccc([N+](=O)[O-])cc2)c(CC(=O)O)cc1Br.
What is the InChIKey of 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid?
The InChIKey is IPCHSVHSIJMYIV-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H14BrN3O5/c1-25-14-8-12(10(6-13(14)17)7-15(21)22)16(19-18)9-2-4-11(5-3-9)20(23)24/h2-6,8H,7,18H2,1H3,(H,21,22)/b19-16+.
What are the key properties of 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid?
2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid has a molecular weight of 408.21 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-methoxy-2-[(E)-C-(4-nitrophenyl)carbonohydrazonoyl]phenyl]acetic acid is sourced from PubChem (CID 10960524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).