2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide

C13H12BrN3O4 — CID 106855807

IUPAC2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide
SMILESCOc1cc(/C(N)=N/O)ccc1NC(=O)c1ccoc1Br
InChIInChI=1S/C13H12BrN3O4/c1-20-10-6-7(12(15)17-19)2-3-9(10)16-13(18)8-4-5-21-11(8)14/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyTUQQXUQNKRHXCG-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.40
Rot. Bonds4

About 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide

2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide (PubChem CID 106855807) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide
PubChem CID106855807
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide
SMILESCOc1cc(/C(N)=N/O)ccc1NC(=O)c1ccoc1Br
InChIInChI=1S/C13H12BrN3O4/c1-20-10-6-7(12(15)17-19)2-3-9(10)16-13(18)8-4-5-21-11(8)14/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyTUQQXUQNKRHXCG-UHFFFAOYSA-N
XLogP2.40
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.40
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

5-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-2-carboxamide
CID 106689373
2-bromo-N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 107800705
2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 106855740
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 104849872
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylpropanamide
CID 113460435
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methoxyacetamide
CID 104849887
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylcyclopentane-1-carboxamide
CID 107182858
2-[(2-bromofuran-3-carbonyl)amino]-5-methoxybenzoic acid
CID 106851150
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyloxolane-3-carboxamide
CID 114827095
N-(4-amino-2-methoxyphenyl)-2-methylfuran-3-carboxamide
CID 16773170
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate
CID 106852729
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide?
The IUPAC name of 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide (CID 106855807) is 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide?
The canonical SMILES for 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide is COc1cc(/C(N)=N/O)ccc1NC(=O)c1ccoc1Br.
What is the InChIKey of 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide?
The InChIKey is TUQQXUQNKRHXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-20-10-6-7(12(15)17-19)2-3-9(10)16-13(18)8-4-5-21-11(8)14/h2-6,19H,1H3,(H2,15,17)(H,16,18).
What are the key properties of 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide?
2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide has a molecular weight of 354.16 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide is sourced from PubChem (CID 106855807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).