4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

C14H13Br2N3O3 — CID 86766228

IUPAC4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)c(Br)[nH]2)cc1OC
InChIInChI=1S/C14H13Br2N3O3/c1-21-11-4-3-8(5-12(11)22-2)7-17-19-14(20)10-6-9(15)13(16)18-10/h3-7,18H,1-2H3,(H,19,20)/b17-7+
InChIKeyOXBHWKIWRWHWKH-REZTVBANSA-N
MW431.08 g/mol
LogP3.32
Rot. Bonds5

About 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 86766228) has the molecular formula C14H13Br2N3O3 and a molecular weight of 431.08 g/mol. Its IUPAC name is 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID86766228
Molecular FormulaC14H13Br2N3O3
Molecular Weight431.08 g/mol
Exact Mass428.93
IUPAC Name4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)c(Br)[nH]2)cc1OC
InChIInChI=1S/C14H13Br2N3O3/c1-21-11-4-3-8(5-12(11)22-2)7-17-19-14(20)10-6-9(15)13(16)18-10/h3-7,18H,1-2H3,(H,19,20)/b17-7+
InChIKeyOXBHWKIWRWHWKH-REZTVBANSA-N
XLogP3.32
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.08
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6865080
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
4-bromo-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982923
5-bromo-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 5437060
5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 1048926
3-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6866068
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 86809500
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 5450738

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 86766228) is 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is COc1ccc(/C=N/NC(=O)c2cc(Br)c(Br)[nH]2)cc1OC.
What is the InChIKey of 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is OXBHWKIWRWHWKH-REZTVBANSA-N. The full InChI is InChI=1S/C14H13Br2N3O3/c1-21-11-4-3-8(5-12(11)22-2)7-17-19-14(20)10-6-9(15)13(16)18-10/h3-7,18H,1-2H3,(H,19,20)/b17-7+.
What are the key properties of 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 431.08 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 86766228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).