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

C12H10BrN3O3 — CID 106855740

IUPAC2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
SMILESN/C(=N/O)c1ccccc1NC(=O)c1ccoc1Br
InChIInChI=1S/C12H10BrN3O3/c13-10-8(5-6-19-10)12(17)15-9-4-2-1-3-7(9)11(14)16-18/h1-6,18H,(H2,14,16)(H,15,17)
InChIKeyDZAPVFWWXNMHAT-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.39
Rot. Bonds3

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

2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide (PubChem CID 106855740) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
PubChem CID106855740
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
SMILESN/C(=N/O)c1ccccc1NC(=O)c1ccoc1Br
InChIInChI=1S/C12H10BrN3O3/c13-10-8(5-6-19-10)12(17)15-9-4-2-1-3-7(9)11(14)16-18/h1-6,18H,(H2,14,16)(H,15,17)
InChIKeyDZAPVFWWXNMHAT-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

2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
2-bromo-N-(2-bromophenyl)furan-3-carboxamide
CID 106852264
2-bromo-N-(2-iodophenyl)furan-3-carboxamide
CID 106852274
2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide
CID 106855807
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 139085269
3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107728885
2-bromo-N-(2,3-dichlorophenyl)furan-3-carboxamide
CID 106852540
5-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 55037454
N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-iodobenzamide
CID 82698117
2-fluoro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]-5-methylbenzamide
CID 76945644
3-chloro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]pyridine-4-carboxamide
CID 77135119
5-fluoro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methylbenzamide
CID 76932769

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide?
The IUPAC name of 2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide (CID 106855740) is 2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide?
The canonical SMILES for 2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide is N/C(=N/O)c1ccccc1NC(=O)c1ccoc1Br.
What is the InChIKey of 2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide?
The InChIKey is DZAPVFWWXNMHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-10-8(5-6-19-10)12(17)15-9-4-2-1-3-7(9)11(14)16-18/h1-6,18H,(H2,14,16)(H,15,17).
What are the key properties of 2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide?
2-bromo-N-[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 2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide is sourced from PubChem (CID 106855740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).