4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

C13H12BrN3O4 — CID 135846615

IUPAC4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(Br)c[nH]2)cc(O)c1O
InChIInChI=1S/C13H12BrN3O4/c1-21-11-3-7(2-10(18)12(11)19)5-16-17-13(20)9-4-8(14)6-15-9/h2-6,15,18-19H,1H3,(H,17,20)/b16-5+
InChIKeyCBKICHYGORFEPD-FZSIALSZSA-N
MW354.16 g/mol
LogP1.96
Rot. Bonds4

About 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 135846615) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID135846615
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(Br)c[nH]2)cc(O)c1O
InChIInChI=1S/C13H12BrN3O4/c1-21-11-3-7(2-10(18)12(11)19)5-16-17-13(20)9-4-8(14)6-15-9/h2-6,15,18-19H,1H3,(H,17,20)/b16-5+
InChIKeyCBKICHYGORFEPD-FZSIALSZSA-N
XLogP1.96
TPSA106.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135839872
4-bromo-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982923
4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982987
4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982588
N-[(E)-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-[(3-methyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenoxy]-5-methoxyphenyl]methylideneamino]-3-methyl-1H-pyrazole-5-carboxamide
CID 137225076
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
4-chloro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 899702
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 135577251

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 135846615) is 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is COc1cc(/C=N/NC(=O)c2cc(Br)c[nH]2)cc(O)c1O.
What is the InChIKey of 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is CBKICHYGORFEPD-FZSIALSZSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-21-11-3-7(2-10(18)12(11)19)5-16-17-13(20)9-4-8(14)6-15-9/h2-6,15,18-19H,1H3,(H,17,20)/b16-5+.
What are the key properties of 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 354.16 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135846615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).