4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide

C14H14BrN3O3 — CID 135846609

IUPAC4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(O)c(/C(C)=N/NC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C14H14BrN3O3/c1-8(11-6-10(21-2)3-4-13(11)19)17-18-14(20)12-5-9(15)7-16-12/h3-7,16,19H,1-2H3,(H,18,20)/b17-8+
InChIKeyCQDPKHUYJYNPKF-CAOOACKPSA-N
MW352.19 g/mol
LogP2.65
Rot. Bonds4

About 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 135846609) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID135846609
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(O)c(/C(C)=N/NC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C14H14BrN3O3/c1-8(11-6-10(21-2)3-4-13(11)19)17-18-14(20)12-5-9(15)7-16-12/h3-7,16,19H,1-2H3,(H,18,20)/b17-8+
InChIKeyCQDPKHUYJYNPKF-CAOOACKPSA-N
XLogP2.65
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(Z)-1-(2-chlorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982528
2-chloro-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]benzamide
CID 135824437
4-chloro-N-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]benzamide
CID 137156329
ethyl N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]carbamate
CID 135758776
4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982965
4-bromo-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982536
4-bromo-N'-(2,4-dimethoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 17421548
4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982702
N'-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-N-propan-2-yloxamide
CID 135575852
4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 75535292
4-bromo-N-[(Z)-1-thiophen-2-ylethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982662
[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
CID 135839881

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide (CID 135846609) is 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide is COc1ccc(O)c(/C(C)=N/NC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is CQDPKHUYJYNPKF-CAOOACKPSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-8(11-6-10(21-2)3-4-13(11)19)17-18-14(20)12-5-9(15)7-16-12/h3-7,16,19H,1-2H3,(H,18,20)/b17-8+.
What are the key properties of 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 352.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135846609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).