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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azocan-1-ium-1-yl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135852092
N-[(E)-(2-hydroxy-4-prop-2-enoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 135619151
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-piperidin-1-ium-1-ylacetamide
CID 135606927
N-[(4-bromophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 3458621
4-bromo-2-[[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3899122
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-pyrrolidin-1-ium-1-ylacetamide
CID 7270875
2-[[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]phenolate
CID 3595906
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6897978
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 135852319
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ium-4-ylacetamide
CID 7452279
1-[(Z)-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
CID 6044728
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
CID 135852090

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).