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

C15H13BrN4O3 — CID 8982987

IUPAC4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(Br)c[nH]2)ccc1OCC#N
InChIInChI=1S/C15H13BrN4O3/c1-22-14-6-10(2-3-13(14)23-5-4-17)8-19-20-15(21)12-7-11(16)9-18-12/h2-3,6-9,18H,5H2,1H3,(H,20,21)/b19-8-
InChIKeyYSDFQFWYUYQOSZ-UWVJOHFNSA-N
MW377.20 g/mol
LogP2.45
Rot. Bonds6

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

4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 8982987) has the molecular formula C15H13BrN4O3 and a molecular weight of 377.20 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID8982987
Molecular FormulaC15H13BrN4O3
Molecular Weight377.20 g/mol
Exact Mass376.02
IUPAC Name4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(Br)c[nH]2)ccc1OCC#N
InChIInChI=1S/C15H13BrN4O3/c1-22-14-6-10(2-3-13(14)23-5-4-17)8-19-20-15(21)12-7-11(16)9-18-12/h2-3,6-9,18H,5H2,1H3,(H,20,21)/b19-8-
InChIKeyYSDFQFWYUYQOSZ-UWVJOHFNSA-N
XLogP2.45
TPSA99.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide 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

4-bromo-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982923
3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 3886581
2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 3996217
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 46804638
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
4-bromo-N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135846615
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6910713
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-hydroxy-4-iodobenzamide
CID 6153602
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 55352186
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462729
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
4,5-dibromo-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 86766228

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide (CID 8982987) is 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide is COc1cc(/C=N\NC(=O)c2cc(Br)c[nH]2)ccc1OCC#N.
What is the InChIKey of 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is YSDFQFWYUYQOSZ-UWVJOHFNSA-N. The full InChI is InChI=1S/C15H13BrN4O3/c1-22-14-6-10(2-3-13(14)23-5-4-17)8-19-20-15(21)12-7-11(16)9-18-12/h2-3,6-9,18H,5H2,1H3,(H,20,21)/b19-8-.
What are the key properties of 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 377.20 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8982987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).