ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide

C17H17Br2N3O4 — CID 135480208

IUPACethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[n+]1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cc1.[Br-]
InChIInChI=1S/C17H16BrN3O4.BrH/c1-2-25-16(23)11-21-7-5-12(6-8-21)17(24)20-19-10-13-9-14(18)3-4-15(13)22;/h3-10,24H,2,11H2,1H3;1H
InChIKeyUUFUDDCOAMYUSE-UHFFFAOYSA-N
MW487.15 g/mol
LogP-1.23
Rot. Bonds6

About ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide

ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide (PubChem CID 135480208) has the molecular formula C17H17Br2N3O4 and a molecular weight of 487.15 g/mol. Its IUPAC name is ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide
PubChem CID135480208
Molecular FormulaC17H17Br2N3O4
Molecular Weight487.15 g/mol
Exact Mass484.96
IUPAC Nameethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide
SMILESCCOC(=O)C[n+]1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cc1.[Br-]
InChIInChI=1S/C17H16BrN3O4.BrH/c1-2-25-16(23)11-21-7-5-12(6-8-21)17(24)20-19-10-13-9-14(18)3-4-15(13)22;/h3-10,24H,2,11H2,1H3;1H
InChIKeyUUFUDDCOAMYUSE-UHFFFAOYSA-N
XLogP-1.23
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.15
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135576312
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-propan-2-ylbenzamide
CID 135684588
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-fluorobenzamide
CID 771428
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 913575
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137045325
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzamide
CID 136766998
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-decoxybenzamide
CID 621481
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-phenylbenzamide
CID 135738438
ethyl 4-[[2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 136911270
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(difluoromethoxy)benzamide
CID 142499229
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(2,2-dimethylpropanoylamino)benzamide
CID 135606811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide?
The IUPAC name of ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide (CID 135480208) is ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide?
The canonical SMILES for ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide is CCOC(=O)C[n+]1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cc1.[Br-].
What is the InChIKey of ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide?
The InChIKey is UUFUDDCOAMYUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4.BrH/c1-2-25-16(23)11-21-7-5-12(6-8-21)17(24)20-19-10-13-9-14(18)3-4-15(13)22;/h3-10,24H,2,11H2,1H3;1H.
What are the key properties of ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide?
ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide has a molecular weight of 487.15 g/mol, XLogP of -1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]acetate bromide is sourced from PubChem (CID 135480208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).