N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide

C13H12BrN3O4 — CID 106855744

IUPACN-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide
SMILESN/C(COc1ccc(NC(=O)c2ccoc2Br)cc1)=N/O
InChIInChI=1S/C13H12BrN3O4/c14-12-10(5-6-20-12)13(18)16-8-1-3-9(4-2-8)21-7-11(15)17-19/h1-6,19H,7H2,(H2,15,17)(H,16,18)
InChIKeyRRTWSQHUMAHNEC-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.42
Rot. Bonds5

About N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide

N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide (PubChem CID 106855744) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide
PubChem CID106855744
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC NameN-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide
SMILESN/C(COc1ccc(NC(=O)c2ccoc2Br)cc1)=N/O
InChIInChI=1S/C13H12BrN3O4/c14-12-10(5-6-20-12)13(18)16-8-1-3-9(4-2-8)21-7-11(15)17-19/h1-6,19H,7H2,(H2,15,17)(H,16,18)
InChIKeyRRTWSQHUMAHNEC-UHFFFAOYSA-N
XLogP2.42
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]-5-methylfuran-3-carboxamide
CID 114822665
N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]pyrimidine-5-carboxamide
CID 102922503
N-[4-(2-amino-2-oxoethoxy)phenyl]-2-chlorofuran-3-carboxamide
CID 106685995
N-[4-(2-amino-2-hydroxyiminoethoxy)phenyl]-2-methoxyacetamide
CID 61277783
methyl N-[4-[(2-bromofuran-3-carbonyl)amino]phenyl]carbamate
CID 106853285
N-(4-acetylphenyl)-2-bromofuran-3-carboxamide
CID 106852251
2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 106855740
2-bromo-N-[4-(2-chloroethyl)phenyl]furan-3-carboxamide
CID 106856118
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide
CID 106855807
2-bromo-N-(6-bromonaphthalen-2-yl)furan-3-carboxamide
CID 106852301
N-[4-(2-amino-2-oxoethoxy)phenyl]-2-bromopyridine-4-carboxamide
CID 103752263

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide?
The IUPAC name of N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide (CID 106855744) is N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide.
What is the SMILES notation for N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide?
The canonical SMILES for N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide is N/C(COc1ccc(NC(=O)c2ccoc2Br)cc1)=N/O.
What is the InChIKey of N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide?
The InChIKey is RRTWSQHUMAHNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c14-12-10(5-6-20-12)13(18)16-8-1-3-9(4-2-8)21-7-11(15)17-19/h1-6,19H,7H2,(H2,15,17)(H,16,18).
What are the key properties of N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide?
N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide has a molecular weight of 354.16 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E)-2-amino-2-hydroxyiminoethoxy]phenyl]-2-bromofuran-3-carboxamide is sourced from PubChem (CID 106855744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).