3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide

C14H13N3O4 — CID 107728885

IUPAC3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
SMILESN/C(=N/O)c1ccccc1NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H13N3O4/c15-13(17-21)9-3-1-2-4-10(9)16-14(20)8-5-6-11(18)12(19)7-8/h1-7,18-19,21H,(H2,15,17)(H,16,20)
InChIKeyGRFHLYQKNNZAEU-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.44
Rot. Bonds3

About 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide

3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide (PubChem CID 107728885) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
PubChem CID107728885
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
SMILESN/C(=N/O)c1ccccc1NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C14H13N3O4/c15-13(17-21)9-3-1-2-4-10(9)16-14(20)8-5-6-11(18)12(19)7-8/h1-7,18-19,21H,(H2,15,17)(H,16,20)
InChIKeyGRFHLYQKNNZAEU-UHFFFAOYSA-N
XLogP1.44
TPSA128.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-fluoro-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107992341
3,4-dihydroxy-N-(2-iodophenyl)benzamide
CID 103956209
N-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 139085269
5-fluoro-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-3-carboxamide
CID 104786338
3,4-dihydroxy-N-(2-methylphenyl)benzamide
CID 57150208
2-bromo-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]furan-3-carboxamide
CID 106855740
N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(2-hydroxyphenyl)acetamide
CID 80723368
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-hydroxybenzamide
CID 107800689
2-[(4-hydroxybenzoyl)amino]benzamide
CID 110462650
2-fluoro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]-5-methylbenzamide
CID 76945644
5-fluoro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methylbenzamide
CID 76932769
5-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 55037454

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide (CID 107728885) is 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide is N/C(=N/O)c1ccccc1NC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide?
The InChIKey is GRFHLYQKNNZAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-13(17-21)9-3-1-2-4-10(9)16-14(20)8-5-6-11(18)12(19)7-8/h1-7,18-19,21H,(H2,15,17)(H,16,20).
What are the key properties of 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide?
3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide has a molecular weight of 287.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide is sourced from PubChem (CID 107728885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).