N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide

C12H10BrN3O3 — CID 107800688

IUPACN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)c1ccoc1
InChIInChI=1S/C12H10BrN3O3/c13-8-1-2-9(11(14)16-18)10(5-8)15-12(17)7-3-4-19-6-7/h1-6,18H,(H2,14,16)(H,15,17)
InChIKeyQAECNVFNFKXKFN-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.39
Rot. Bonds3

About N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide

N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide (PubChem CID 107800688) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
PubChem CID107800688
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC NameN-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
SMILESN/C(=N/O)c1ccc(Br)cc1NC(=O)c1ccoc1
InChIInChI=1S/C12H10BrN3O3/c13-8-1-2-9(11(14)16-18)10(5-8)15-12(17)7-3-4-19-6-7/h1-6,18H,(H2,14,16)(H,15,17)
InChIKeyQAECNVFNFKXKFN-UHFFFAOYSA-N
XLogP2.39
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-bromo-2-(furan-3-carbonylamino)benzoic acid
CID 54932571
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide
CID 107800689
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107790543
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
CID 76935512
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide
CID 107800572
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 107800652
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-4-iodobenzamide
CID 82697909
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107800714
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 107800573
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide
CID 107800715

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide?
The IUPAC name of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide (CID 107800688) is N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide.
What is the SMILES notation for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide?
The canonical SMILES for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide is N/C(=N/O)c1ccc(Br)cc1NC(=O)c1ccoc1.
What is the InChIKey of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide?
The InChIKey is QAECNVFNFKXKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-8-1-2-9(11(14)16-18)10(5-8)15-12(17)7-3-4-19-6-7/h1-6,18H,(H2,14,16)(H,15,17).
What are the key properties of N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide?
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide has a molecular weight of 324.13 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide is sourced from PubChem (CID 107800688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).