N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide

C13H16Br2N3O2+ — CID 135619495

IUPACN-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
SMILESO=C(C[NH+]1CCCC1)N/N=C/c1c(Br)ccc(Br)c1O
InChIInChI=1S/C13H15Br2N3O2/c14-10-3-4-11(15)13(20)9(10)7-16-17-12(19)8-18-5-1-2-6-18/h3-4,7,20H,1-2,5-6,8H2,(H,17,19)/p+1/b16-7+
InChIKeyBVBAXKFCISXWRY-FRKPEAEDSA-O
MW406.10 g/mol
LogP1.05
Rot. Bonds4

About N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide

N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide (PubChem CID 135619495) has the molecular formula C13H16Br2N3O2+ and a molecular weight of 406.10 g/mol. Its IUPAC name is N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
PubChem CID135619495
Molecular FormulaC13H16Br2N3O2+
Molecular Weight406.10 g/mol
Exact Mass403.96
IUPAC NameN-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
SMILESO=C(C[NH+]1CCCC1)N/N=C/c1c(Br)ccc(Br)c1O
InChIInChI=1S/C13H15Br2N3O2/c14-10-3-4-11(15)13(20)9(10)7-16-17-12(19)8-18-5-1-2-6-18/h3-4,7,20H,1-2,5-6,8H2,(H,17,19)/p+1/b16-7+
InChIKeyBVBAXKFCISXWRY-FRKPEAEDSA-O
XLogP1.05
TPSA66.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide?
The IUPAC name of N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide (CID 135619495) is N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide is O=C(C[NH+]1CCCC1)N/N=C/c1c(Br)ccc(Br)c1O.
What is the InChIKey of N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide?
The InChIKey is BVBAXKFCISXWRY-FRKPEAEDSA-O. The full InChI is InChI=1S/C13H15Br2N3O2/c14-10-3-4-11(15)13(20)9(10)7-16-17-12(19)8-18-5-1-2-6-18/h3-4,7,20H,1-2,5-6,8H2,(H,17,19)/p+1/b16-7+.
What are the key properties of N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide?
N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide has a molecular weight of 406.10 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,6-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide is sourced from PubChem (CID 135619495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).