4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

C14H14BrN3O3 — CID 8982588

IUPAC4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(Br)c[nH]2)c1OC
InChIInChI=1S/C14H14BrN3O3/c1-20-12-5-3-4-9(13(12)21-2)7-17-18-14(19)11-6-10(15)8-16-11/h3-8,16H,1-2H3,(H,18,19)/b17-7-
InChIKeyDIXHTECZGBHJNP-IDUWFGFVSA-N
MW352.19 g/mol
LogP2.56
Rot. Bonds5

About 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 8982588) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID8982588
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cccc(/C=N\NC(=O)c2cc(Br)c[nH]2)c1OC
InChIInChI=1S/C14H14BrN3O3/c1-20-12-5-3-4-9(13(12)21-2)7-17-18-14(19)11-6-10(15)8-16-11/h3-8,16H,1-2H3,(H,18,19)/b17-7-
InChIKeyDIXHTECZGBHJNP-IDUWFGFVSA-N
XLogP2.56
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.56
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

3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
2-[2-[(Z)-[(4-bromo-1H-pyrrole-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 8982713
N-[(2,3-dimethoxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 2329554
4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135846615
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928
4-bromo-N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135846604
4-bromo-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982923
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 6907928
N-[(2,3-dimethoxyphenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 760406
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395056
N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 9231738

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 8982588) is 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is COc1cccc(/C=N\NC(=O)c2cc(Br)c[nH]2)c1OC.
What is the InChIKey of 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is DIXHTECZGBHJNP-IDUWFGFVSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-20-12-5-3-4-9(13(12)21-2)7-17-18-14(19)11-6-10(15)8-16-11/h3-8,16H,1-2H3,(H,18,19)/b17-7-.
What are the key properties of 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 352.19 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8982588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).