N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide

C14H13Br2N3O3 — CID 135684764

IUPACN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
SMILESCn1cccc1CC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C14H13Br2N3O3/c1-19-4-2-3-9(19)6-11(20)18-17-7-8-5-10(15)14(22)12(16)13(8)21/h2-5,7,21-22H,6H2,1H3,(H,18,20)/b17-7+
InChIKeyBTEQPKFUCUAVNR-REZTVBANSA-N
MW431.08 g/mol
LogP2.65
Rot. Bonds4

About N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide

N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 135684764) has the molecular formula C14H13Br2N3O3 and a molecular weight of 431.08 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
PubChem CID135684764
Molecular FormulaC14H13Br2N3O3
Molecular Weight431.08 g/mol
Exact Mass428.93
IUPAC NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
SMILESCn1cccc1CC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
InChIInChI=1S/C14H13Br2N3O3/c1-19-4-2-3-9(19)6-11(20)18-17-7-8-5-10(15)14(22)12(16)13(8)21/h2-5,7,21-22H,6H2,1H3,(H,18,20)/b17-7+
InChIKeyBTEQPKFUCUAVNR-REZTVBANSA-N
XLogP2.65
TPSA86.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.08
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 136789403
2-(4-chlorophenyl)-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 137171959
2-(1-methylpyrrol-2-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6900064
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pentanamide
CID 136712213
N-[(4-ethoxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 697334
2-(1-methylpyrrol-2-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 5395321
2-(1-methylpyrrol-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 5342159
N-[(Z)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136749233
2-(1-methylpyrrol-2-yl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5395300
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 135643663
2-(1-methylpyrrol-2-yl)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6867447
4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide
CID 136647148

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide (CID 135684764) is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide is Cn1cccc1CC(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O.
What is the InChIKey of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide?
The InChIKey is BTEQPKFUCUAVNR-REZTVBANSA-N. The full InChI is InChI=1S/C14H13Br2N3O3/c1-19-4-2-3-9(19)6-11(20)18-17-7-8-5-10(15)14(22)12(16)13(8)21/h2-5,7,21-22H,6H2,1H3,(H,18,20)/b17-7+.
What are the key properties of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide?
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 431.08 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 135684764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).