4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide

C13H11BrN4O5 — CID 135839872

IUPAC4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(Br)c[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H11BrN4O5/c1-23-11-3-7(2-10(12(11)19)18(21)22)5-16-17-13(20)9-4-8(14)6-15-9/h2-6,15,19H,1H3,(H,17,20)/b16-5+
InChIKeyVOYUTMQEHRRLJN-FZSIALSZSA-N
MW383.16 g/mol
LogP2.16
Rot. Bonds5

About 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 135839872) has the molecular formula C13H11BrN4O5 and a molecular weight of 383.16 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID135839872
Molecular FormulaC13H11BrN4O5
Molecular Weight383.16 g/mol
Exact Mass381.99
IUPAC Name4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(Br)c[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H11BrN4O5/c1-23-11-3-7(2-10(12(11)19)18(21)22)5-16-17-13(20)9-4-8(14)6-15-9/h2-6,15,19H,1H3,(H,17,20)/b16-5+
InChIKeyVOYUTMQEHRRLJN-FZSIALSZSA-N
XLogP2.16
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)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-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 135846615
5-bromo-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 135796985
4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
CID 135813833
4-bromo-N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982923
N-cyclopropyl-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813870
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 137268508
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818915

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 135839872) is 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide is COc1cc(/C=N/NC(=O)c2cc(Br)c[nH]2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is VOYUTMQEHRRLJN-FZSIALSZSA-N. The full InChI is InChI=1S/C13H11BrN4O5/c1-23-11-3-7(2-10(12(11)19)18(21)22)5-16-17-13(20)9-4-8(14)6-15-9/h2-6,15,19H,1H3,(H,17,20)/b16-5+.
What are the key properties of 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 383.16 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135839872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).