2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C19H18BrN3O7 — CID 5200719

IUPAC2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])cc(Br)c1OCC(=O)O
InChIInChI=1S/C19H18BrN3O7/c1-2-29-16-8-12(7-14(20)19(16)30-11-18(25)26)10-21-22-17(24)9-13-5-3-4-6-15(13)23(27)28/h3-8,10H,2,9,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyAZYAKXGMNQEJLR-UHFFFAOYSA-N
MW480.27 g/mol
LogP2.91
Rot. Bonds10

About 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 5200719) has the molecular formula C19H18BrN3O7 and a molecular weight of 480.27 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID5200719
Molecular FormulaC19H18BrN3O7
Molecular Weight480.27 g/mol
Exact Mass479.03
IUPAC Name2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])cc(Br)c1OCC(=O)O
InChIInChI=1S/C19H18BrN3O7/c1-2-29-16-8-12(7-14(20)19(16)30-11-18(25)26)10-21-22-17(24)9-13-5-3-4-6-15(13)23(27)28/h3-8,10H,2,9,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyAZYAKXGMNQEJLR-UHFFFAOYSA-N
XLogP2.91
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 52.91
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

N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549994
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126378037
methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124553656
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126375860
2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126109189
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126377549
N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549000
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551902

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 5200719) is 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1cc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is AZYAKXGMNQEJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O7/c1-2-29-16-8-12(7-14(20)19(16)30-11-18(25)26)10-21-22-17(24)9-13-5-3-4-6-15(13)23(27)28/h3-8,10H,2,9,11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 480.27 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 5200719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).